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PatWalters/eval_drugflow.ipynb

Created March 17, 2025 11:59
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eval_drugflow.ipynb
{
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{
"cell_type": "code",
"execution_count": 1,
"id": "ddd081e2-dc10-45a3-9ee9-cfd39f75fd23",
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/Users/pwalters/miniforge3/envs/rdkit_2025_01/lib/python3.11/site-packages/MDAnalysis/topology/tables.py:52: DeprecationWarning: Deprecated in version 2.8.0\n",
"MDAnalysis.topology.tables has been moved to MDAnalysis.guesser.tables. This import point will be removed in MDAnalysis version 3.0.0\n",
" warnings.warn(wmsg, category=DeprecationWarning)\n"
]
}
],
"source": [
"from rdkit.Chem import PandasTools\n",
"import useful_rdkit_utils as uru\n",
"from rdkit import Chem\n",
"import mols2grid\n",
"from posebusters import PoseBusters\n",
"from pathlib import Path\n",
"import pandas as pd\n",
"import seaborn as sns\n",
"import prolif as plf\n",
"from rdkit import DataStructs"
]
},
{
"cell_type": "markdown",
"id": "652d517a-3ed9-4b4e-aea4-220bc8b76fec",
"metadata": {},
"source": [
"Read the molecules generated by DrugFlow. "
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "b59d3299-d193-46ce-9341-ac5ba045f3e2",
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 0 4 5 19 22\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 1789\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 0 4 5 19 22\n",
"[07:54:44] Explicit valence for atom # 0 C, 5, is greater than permitted\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 2182\n",
"[07:54:44] ERROR: Explicit valence for atom # 0 C, 5, is greater than permitted\n",
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 8 9 12 19 20 22 25\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 3505\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 8 9 12 19 20 22 25\n",
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 1 13 14 15 18\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 3652\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 1 13 14 15 18\n",
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 1 4 6 12 21\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 4322\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 1 4 6 12 21\n",
"[07:54:44] Explicit valence for atom # 8 C, 5, is greater than permitted\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 4679\n",
"[07:54:44] ERROR: Explicit valence for atom # 8 C, 5, is greater than permitted\n",
"[07:54:44] Explicit valence for atom # 3 C, 5, is greater than permitted\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 4823\n",
"[07:54:44] ERROR: Explicit valence for atom # 3 C, 5, is greater than permitted\n",
"[07:54:44] Explicit valence for atom # 26 F, 2, is greater than permitted\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 5106\n",
"[07:54:44] ERROR: Explicit valence for atom # 26 F, 2, is greater than permitted\n",
"[07:54:44] Explicit valence for atom # 14 N, 4, is greater than permitted\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 5279\n",
"[07:54:44] ERROR: Explicit valence for atom # 14 N, 4, is greater than permitted\n",
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 1 5 10 16 21\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 5542\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 1 5 10 16 21\n",
"[07:54:44] Explicit valence for atom # 14 C, 5, is greater than permitted\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 5781\n",
"[07:54:44] ERROR: Explicit valence for atom # 14 C, 5, is greater than permitted\n",
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 2 8 9 12 13 22 24\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 5975\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 2 8 9 12 13 22 24\n",
"[07:54:44] Can't kekulize mol. Unkekulized atoms: 5 9 23 24 26\n",
"[07:54:44] ERROR: Could not sanitize molecule ending on line 6172\n",
"[07:54:44] ERROR: Can't kekulize mol. Unkekulized atoms: 5 9 23 24 26\n"
]
}
],
"source": [
"df = PandasTools.LoadSDF(\"samples.sdf\")"
]
},
{
"cell_type": "markdown",
"id": "c3bbf6d8-e4dd-4b54-949c-ca891a36e44f",
"metadata": {},
"source": [
"115 of 128 molecules could be parsed. "
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "627123e0-d397-48d5-8a01-8c8babbecbbb",
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"115"
]
},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"len(df)"
]
},
{
"cell_type": "markdown",
"id": "e6010ecf-89db-42d3-90c5-1c51b4b4c8aa",
"metadata": {},
"source": [
"Write the good structures for further processing by PoseBusters. "
]
},
{
"cell_type": "code",
"execution_count": 4,
"id": "085e86c5-a651-42f0-9500-8b2821361887",
"metadata": {},
"outputs": [],
"source": [
"PandasTools.WriteSDF(df,\"sample_clean.sdf\")"
]
},
{
"cell_type": "markdown",
"id": "ae76633a-86cd-4009-9b21-438b08cba458",
"metadata": {},
"source": [
"Generate SMILES so we can look at 2D structures. "
]
},
{
"cell_type": "code",
"execution_count": 5,
"id": "d58bf916-ab72-4ca7-96db-bafa97f39ce6",
"metadata": {},
"outputs": [],
"source": [
"df['SMILES'] = df.ROMol.apply(Chem.MolToSmiles)"
]
},
{
"cell_type": "markdown",
"id": "896f1a4b-cf14-476c-98ba-c08f5641864c",
"metadata": {},
"source": [
"Instantiate a RingSystemLookup object. "
]
},
{
"cell_type": "code",
"execution_count": 6,
"id": "52e6bb68-bf5f-4d4d-b90a-b6a55078ccd8",
"metadata": {},
"outputs": [],
"source": [
"ring_system_lookup = uru.RingSystemLookup()"
]
},
{
"cell_type": "markdown",
"id": "02f3ecc7-6aea-4f1a-8787-76eb72157ceb",
"metadata": {},
"source": [
"Compare ring systems with ChEMBL"
]
},
{
"cell_type": "code",
"execution_count": 7,
"id": "ad46584d-cbbb-4293-af1c-bf06baf83a50",
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "5b0c875be36e40a399b9258d24169868",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
" 0%| | 0/115 [00:00<?, ?it/s]"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"ring_df = ring_system_lookup.pandas_smiles_list(df.SMILES)"
]
},
{
"cell_type": "markdown",
"id": "58edb0f3-4c62-46bb-bf12-cd41ebe59a91",
"metadata": {},
"source": [
"How many molecules have \"odd\" ring systems? "
]
},
{
"cell_type": "code",
"execution_count": 8,
"id": "4b2266a1-450c-4f2b-ae6e-80a19ca23036",
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"55"
]
},
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"len(ring_df.query(\"min_freq < 10\"))"
]
},
{
"cell_type": "markdown",
"id": "6ea0e3ac-ad64-462e-8be7-7aecf6ee3793",
"metadata": {},
"source": [
"Combine **ring_df** with the original dataframe. "
]
},
{
"cell_type": "code",
"execution_count": 9,
"id": "296fad65-2447-498d-89fc-dfceceab168f",
"metadata": {},
"outputs": [],
"source": [
"combo_df = pd.concat([df.reset_index(drop=True),ring_df.reset_index(drop=True)],axis=1)"
]
},
{
"cell_type": "markdown",
"id": "4112b160-af7b-4d76-9e35-c0dc150dc12f",
"metadata": {},
"source": [
"Check out the odd rings. Most of this seems to stem from incorrect bond order assignments. "
]
},
{
"cell_type": "code",
"execution_count": 10,
"id": "30ce81d5-37a0-4845-b3c1-65033071dd93",
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "c0af9feccc20462a9d91e9af76172493",
"version_major": 2,
"version_minor": 0
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"text/plain": [
"MolGridWidget()"
]
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" &lt;title&gt;Document!&lt;/title&gt;\n",
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".popover[x-placement] {\n",
" font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
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".popover[x-placement] h3 {\n",
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" body {\n",
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" --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
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"\n",
" /* Icons */\n",
" --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
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" --m2g-br: 3px;\n",
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" --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
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" /* Layout */\n",
" --m2g-h: 40px; /* Form element height */\n",
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"\n",
"/* Styling */\n",
"#mols2grid {\n",
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"\n",
"/* Fixes */\n",
"#mols2grid *,\n",
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" box-sizing: border-box;\n",
" outline: none;\n",
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"\n",
"\n",
"/**\n",
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"\n",
"#mols2grid .m2g-functions {\n",
" display: flex;\n",
"}\n",
"#mols2grid .m2g-functions .m2g-row {\n",
" flex: 0;\n",
" display: flex;\n",
"}\n",
"\n",
"/* Individual elements don&#x27;t scale */\n",
"#mols2grid .m2g-functions .m2g-row &gt; * {\n",
" flex: 0 0;\n",
" margin-right: 10px;\n",
"}\n",
"#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
" margin-right: 0;\n",
"}\n",
"\n",
"/* Row 1: pagination + gap + sort */\n",
"#mols2grid .m2g-functions .m2g-row:first-child {\n",
" flex: 1; /* Scale */\n",
"}\n",
"#mols2grid .m2g-functions .m2g-gap {\n",
" /* The gap in between will scale, so the pagination\n",
" stays on the left, while the rest moves to the right */\n",
" flex: 1;\n",
" margin-right: 0;\n",
"}\n",
"\n",
"\n",
"\n",
"/*\n",
" * Pagination\n",
" */\n",
"\n",
"#mols2grid ul.m2g-pagination {\n",
" /* Unset defaults */\n",
" list-style-type: none;\n",
" margin-block-start: 0;\n",
" margin-block-end: 0;\n",
" margin-inline-start: 0;\n",
" margin-inline-end: 0;\n",
" padding-inline-start: 0;\n",
"\n",
" /* Custom */\n",
" display: flex;\n",
"}\n",
"#mols2grid ul.m2g-pagination li {\n",
" background: var(--m2g-bg) ;\n",
" border: var(--m2g-border);\n",
" height: var(--m2g-h);\n",
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" \n",
" /* Center text */\n",
" display: flex;\n",
" align-items: center;\n",
" justify-content: center;\n",
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"#mols2grid ul.m2g-pagination li:last-child {\n",
" min-width: var(--m2g-h);\n",
"}\n",
"#mols2grid ul.m2g-pagination li a {\n",
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" color: var(--m2g-black);\n",
" padding: 0 10px;\n",
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" /* Compensate for border so there&#x27;s no gap between click areas */\n",
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"}\n",
"\n",
"/* Corner shape */\n",
"#mols2grid ul.m2g-pagination li:first-child {\n",
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"#mols2grid ul.m2g-pagination li:last-child {\n",
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" margin-right: 0;\n",
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"\n",
"/* Focus state */\n",
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"\n",
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"\n",
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" pointer-events: none;\n",
"}\n",
"\n",
"\n",
"\n",
"/*\n",
" * Dropdowns\n",
" */\n",
"\n",
"#mols2grid ::placeholder {\n",
" color: var(--m2g-black-soft);\n",
"}\n",
"#mols2grid .m2g-dropdown {\n",
" height: var(--m2g-h);\n",
" background: var(--m2g-bg);\n",
" border: var(--m2g-border);\n",
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" position: relative;\n",
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" -webkit-appearance: none;\n",
" -moz-appearance: none;\n",
" -ms-appearance: none;\n",
" appearance: none;\n",
" background: transparent;\n",
" border: none;\n",
" height: 100%;\n",
" padding: 0 13px;\n",
" min-width: 0;\n",
" max-width: 250px;\n",
" color: var(--m2g-black);\n",
" cursor: pointer;\n",
"}\n",
"\n",
"/* Icon */\n",
"#mols2grid .m2g-dropdown .m2g-icon {\n",
" width: 30px;\n",
" height: var(--m2g-h);\n",
" display: flex;\n",
" align-items: center;\n",
" justify-content: center;\n",
" position: absolute;\n",
" top: 0;\n",
" right: 0;\n",
" pointer-events: none;\n",
"}\n",
"#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
" fill: var(--m2g-black);\n",
"}\n",
"#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
" stroke: var(--m2g-black);\n",
"}\n",
"\n",
"/* Display */\n",
"/* We hide the native select element because\n",
" * it is limited in styling. Instead, we display\n",
" * the selected value in a div. */\n",
"#mols2grid .m2g-dropdown .m2g-display {\n",
" position: absolute;\n",
" left: 0;\n",
" right: 0;\n",
" top: 0;\n",
" bottom: 0;\n",
" pointer-events: none;\n",
" color: var(--m2g-black);\n",
" line-height: var(--m2g-h);\n",
" padding: 0 25px 0 13px;\n",
"\n",
" /* Truncate dropdown text */\n",
" white-space: nowrap;\n",
"\ttext-overflow: ellipsis;\n",
"\toverflow: hidden;\n",
"}\n",
"\n",
"/* Focus state */\n",
"#mols2grid .m2g-dropdown:focus-within {\n",
" border-color: var(--m2g-hl);\n",
" box-shadow: var(--m2g-hl-shadow);\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Action dropdown\n",
" */\n",
"\n",
"#mols2grid .m2g-dropdown.m2g-actions {\n",
" width: var(--m2g-h);\n",
" padding: 0;\n",
"}\n",
"#mols2grid .m2g-dropdown.m2g-actions select {\n",
" opacity: 0;\n",
" width: var(--m2g-h);\n",
"}\n",
"#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
" width: var(--m2g-h);\n",
"}\n",
"\n",
"\n",
"\n",
"/*\n",
" * Sort dropdown\n",
" */\n",
"\n",
"#mols2grid .m2g-dropdown.m2g-sort {\n",
" flex: 0 0 200px;\n",
" width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
" border-radius: var(--m2g-br);\n",
" background: var(--m2g-bg);\n",
" display: flex;\n",
"}\n",
"\n",
"/* Dropdown */\n",
"#mols2grid .m2g-dropdown.m2g-sort select {\n",
" flex: 1 1;\n",
" opacity: 0;\n",
" /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
" box-sizing: border-box;\n",
"}\n",
"\n",
"/* Sort order */\n",
"#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
" background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
" flex: 0 0 30px;\n",
" height: 100%;\n",
" border-left: var(--m2g-border);\n",
" cursor: pointer;\n",
"}\n",
"#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
" transform: rotate(180deg);\n",
" border-left: none;\n",
" border-right: var(--m2g-border);\n",
"}\n",
"\n",
"/* Display */\n",
"#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
" right: 31px;\n",
" padding-right: 13px;\n",
"}\n",
"#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
" content: &#x27;Sort: &#x27;;\n",
"}\n",
"\n",
"/* Focus state */\n",
"#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
"#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
" background-color: transparent;\n",
"}\n",
"\n",
"\n",
"\n",
"/*\n",
" * Search bar\n",
" */\n",
"\n",
"#mols2grid .m2g-search-wrap {\n",
" height: var(--m2g-h);\n",
" display: flex;\n",
" align-items: center;\n",
" justify-content: flex-end;\n",
" background: var(--m2g-bg);\n",
" border: var(--m2g-border);\n",
" border-radius: var(--m2g-br);\n",
"}\n",
"#mols2grid .m2g-searchbar {\n",
" width: 170px;\n",
" height: var(--m2g-h);\n",
" padding: 0 13px;\n",
" border: none;\n",
" color: var(--m2g-black);\n",
" cursor: text;\n",
" background: transparent;\n",
"}\n",
"\n",
"/* Focus state */\n",
"#mols2grid .m2g-search-wrap:focus-within {\n",
" border-color: var(--m2g-hl);\n",
" box-shadow: var(--m2g-hl-shadow);\n",
"}\n",
"\n",
"/* Option buttons */\n",
"#mols2grid .m2g-search-options {\n",
" font-size: 12px;\n",
" display: flex;\n",
" height: calc(1.5em + .75rem);\n",
" line-height: calc(1.5em + .75rem);\n",
" margin-right: 5px;\n",
" border-radius: var(--m2g-br);\n",
" color: var(--m2g-black);\n",
"}\n",
"#mols2grid .m2g-search-options .m2g-option {\n",
" background: var(--m2g-black-10);\n",
" padding: 0 13px;\n",
" cursor: default;\n",
" user-select: none;\n",
"}\n",
"#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
" cursor: pointer;\n",
"}\n",
"#mols2grid .m2g-search-options .m2g-option:first-child {\n",
" border-radius: 2px 0 0 2px;\n",
"}\n",
"#mols2grid .m2g-search-options .m2g-option:last-child {\n",
" border-radius: 0 2px 2px 0;\n",
"}\n",
"#mols2grid .m2g-search-options .m2g-option.sel {\n",
" background: var(--m2g-hl);\n",
" color: #fff;\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Grid\n",
" */\n",
"\n",
"/* Container */\n",
"#mols2grid .m2g-list {\n",
" display: flex;\n",
" flex-wrap: wrap;\n",
" align-items: flex-start;\n",
" justify-content: flex-start;\n",
" padding: 1px; /* Compensate for negative padding on cell */\n",
" user-select: none;\n",
" margin: 0px;\n",
" margin-top: 20px;\n",
" font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
" \n",
"}\n",
"\n",
"/* Cell */\n",
"#mols2grid .m2g-cell {\n",
" border: 1px solid #cccccc;\n",
" text-align: center;\n",
" vertical-align: top;\n",
" font-family: var(--font-family);\n",
" padding: 10px;\n",
" padding-top: max(10px, 20px);\n",
" margin: -1px -1px 0 0;\n",
" flex: 1 0 250px;\n",
" position: relative;\n",
" font-size: var(--m2g-fs-cell);\n",
" cursor: pointer;\n",
" color: var(--m2g-black);\n",
" overflow: hidden;\n",
" box-sizing: border-box;\n",
" background-color: white;\n",
"}\n",
"#mols2grid .m2g-cell:focus {\n",
" z-index: 1;\n",
" border-color: var(--m2g-hl);\n",
" box-shadow: var(--m2g-hl-shadow);\n",
"}\n",
"\n",
"/* Phantom cells to maintain grid structure with less results */\n",
"#mols2grid .m2g-cell.m2g-phantom {\n",
" border: none;\n",
" pointer-events: none;\n",
" height: 0;\n",
" padding: 0;\n",
"}\n",
"\n",
"/* Checkbox &amp; ID */\n",
"#mols2grid .m2g-cb-wrap {\n",
" position: absolute;\n",
" top: 3px;\n",
" left: 3px;\n",
" display: flex;\n",
" border-radius: 2px;\n",
" font-size: 0;\n",
" line-height: 0;\n",
" padding: 3px;\n",
" padding-right: 0;\n",
"}\n",
"#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
" display: none;\n",
"}\n",
"#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
"\twidth: 16px;\n",
"\theight: 16px;\n",
"\tbox-sizing: border-box;\n",
"\tbackground: #fff;\n",
"\tborder: var(--m2g-border);\n",
"\tborder-radius: 2px;\n",
" margin-right: 5px;\n",
"}\n",
"#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
" border: none;\n",
" background-color: var(--m2g-blue);\n",
" background-image: var(--m2g-icn-cb-white);\n",
"}\n",
"#mols2grid .m2g-tooltip {\n",
" /* This is a div spanning full cell size where the\n",
" tooltip is rendered around, because you can&#x27;t attach\n",
" it to the parent due to list.js limitation. */\n",
" width: 100%;\n",
" height: 100%;\n",
" position: absolute;\n",
" left: 0;\n",
" top: 0;\n",
" z-index: -1;\n",
" pointer-events: none;\n",
" opacity: 0;\n",
"}\n",
"#mols2grid .m2g-cell:has(:checked) {\n",
" background: #ffd !important; /* Overrides user-set background color */\n",
"}\n",
"#mols2grid .data-mols2grid-id-display {\n",
" font-size: var(--m2g-fs-cell);\n",
" line-height: 16px;\n",
"}\n",
"#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
" padding: 0 5px 0 5px;\n",
"}\n",
"#mols2grid .m2g-cb-wrap .data-name-display {\n",
" font-size: var(--m2g-fs);\n",
" line-height: 16px;\n",
"}\n",
"\n",
"/* Info + callback button wrap (28px high) */\n",
"#mols2grid .m2g-cell-actions {\n",
" position: absolute;\n",
" top: 0;\n",
" right: 0;\n",
" display: flex;\n",
" flex-direction: row;\n",
" font-size: 0;\n",
" line-height: 0;\n",
" \n",
" /* background: yellow; */\n",
"}\n",
"\n",
"/* Info button */\n",
"#mols2grid .m2g-info {\n",
" width: 28px;\n",
" height: 28px;\n",
" border-radius: 2px;\n",
" line-height: 28px;\n",
" font-size: min(14px, 12px);\n",
" font-family: Georgia, serif;\n",
" font-style: italic;\n",
" padding: 0;\n",
" text-align: center;\n",
"}\n",
"#mols2grid .m2g-keep-tooltip .m2g-info {\n",
" color: #fff;\n",
"}\n",
"#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
" content: &#x27;i&#x27;;\n",
" width: 18px;\n",
" height: 18px;\n",
" line-height: 18px;\n",
" background: var(--m2g-hl);\n",
" position: absolute;\n",
" left: 5px;\n",
" top: 5px;\n",
" border-radius: 9px;\n",
"}\n",
"\n",
"/* Callback button */\n",
"#mols2grid .m2g-callback {\n",
" width: 28px;\n",
" height: 28px;\n",
" cursor: pointer;\n",
"}\n",
"#mols2grid .m2g-callback::after {\n",
" content: &#x27;&#x27;;\n",
" display: block;\n",
" width: 16px;\n",
" height: 16px;\n",
" margin: 6px;\n",
" border: var(--m2g-border);\n",
" border-radius: 2px;\n",
" background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
" transform: rotate(-90deg);\n",
"}\n",
"\n",
"/* Image */\n",
"#mols2grid .m2g-cell .data-img {\n",
" padding: 0;\n",
"}\n",
"#mols2grid .m2g-cell img,\n",
"#mols2grid .m2g-cell svg {\n",
" max-width: 100%;\n",
" height: auto;\n",
" padding: 0;\n",
"}\n",
"#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
" /* Remove the SVG background */\n",
" fill: transparent !important;\n",
"}\n",
"\n",
"/* Text below image */\n",
".m2g-copy-blink {\n",
" animation: m2g-blink var(--m2g-trans) 3;\n",
"}\n",
"@keyframes m2g-blink {\n",
" 0% {\n",
" opacity: 1;\n",
" }\n",
" 49% {\n",
" opacity: 1;\n",
" }\n",
" 50% {\n",
" opacity: 0;\n",
" }\n",
" 100% {\n",
" opacity: 0;\n",
" }\n",
"}\n",
"\n",
"/* Copyable text */\n",
".copy-me {\n",
" position: relative;\n",
" cursor: pointer;\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Modal popup\n",
" * - - -\n",
" * Triggered by make_popup_callback()\n",
" * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
" */\n",
"\n",
"/* Container */\n",
"#m2g-modal-container {\n",
" display: flex;\n",
" align-items: center;\n",
" justify-content: center;\n",
" background: var(--m2g-black-10);\n",
" position: fixed;\n",
" top: 0;\n",
" left: 0;\n",
" z-index: 1;\n",
" width: 100%;\n",
" height: 100%;\n",
" \n",
" /* Transition */\n",
" opacity: 0;\n",
" transition: opacity var(--m2g-trans) linear;\n",
"}\n",
"\n",
"/* Modal */\n",
"#m2g-modal {\n",
" background: #fff;\n",
" border-radius: var(--m2g-br);\n",
" box-shadow: 0 0 30px var(--m2g-black-10);\n",
" padding: 20px;\n",
" position: relative;\n",
" max-width: calc(100% - 80px);\n",
" max-height: calc(100% - 80px);\n",
" display: flex;\n",
" flex-direction: column;\n",
" min-width: 26px;\n",
"\n",
" /* Transition */\n",
" opacity: 0;\n",
" transform: translate(0, 5px);\n",
" transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
"}\n",
"#m2g-modal .m2g-modal-header {\n",
" flex: 0 0 26px;\n",
" margin-bottom: 10px;\n",
"}\n",
"#m2g-modal .m2g-modal-header h2 {\n",
" margin-bottom: 0;\n",
"}\n",
"#m2g-modal .m2g-modal-header h2 + p {\n",
" font-size: 15px;\n",
"}\n",
"#m2g-modal .m2g-modal-body {\n",
" flex: 1;\n",
" position: relative;\n",
"}\n",
"\n",
"/* Transition */\n",
"#m2g-modal-container.show {\n",
" opacity: 1;\n",
"}\n",
"#m2g-modal-container.show #m2g-modal {\n",
" opacity: 1;\n",
" transform: translate(0, 0);\n",
"}\n",
"\n",
"/* Header + close btn */\n",
"#m2g-modal h2 {\n",
" line-height: 26px;\n",
" padding-right: 40px;\n",
" text-transform: capitalize;\n",
"}\n",
"#m2g-modal h3 {\n",
" \n",
"}\n",
"#m2g-modal button.close {\n",
" background: transparent;\n",
" padding: 0;\n",
" color: var(--m2g-black);\n",
" font-size: 1.5rem;\n",
" width: 40px;\n",
" height: 40px;\n",
" position: absolute;\n",
" top: 13px;\n",
" right: 13px;\n",
" border: none;\n",
"}\n",
"\n",
"/* Image */\n",
"#m2g-modal .svg-wrap svg {\n",
" max-width: 100%;\n",
" margin-bottom: 20px;\n",
"}\n",
"\n",
"/* Separator */\n",
"hr {\n",
" width: 100%;\n",
" height: 1px;\n",
" background: #ddd;\n",
" margin: 15px 0;\n",
" border: none;\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Hover states\n",
" */\n",
"@media (hover:hover) {\n",
" /* Pagination */\n",
" #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
" background: #f0f0f0;\n",
" z-index: 1;\n",
" }\n",
" #mols2grid ul.m2g-pagination li.active + li:hover {\n",
" /* Keeping the hover border consiistent */\n",
" margin-left: 1px;\n",
" border-left: none;\n",
" min-width: 40px;\n",
" }\n",
"\n",
" /* Dropdowns &amp; search */\n",
" #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
" #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
" #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
" background-color: #f0f0f0;\n",
" }\n",
" #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
" background: #fff;\n",
" border-color: rgba(0,0,0,.3);\n",
" }\n",
" /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
" #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
" background-color: transparent;\n",
" }\n",
"\n",
" /* Search options */\n",
" #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
" background: rgba(0,0,0,.15);\n",
" }\n",
"\n",
" /* Grid */\n",
" /* Note: this is in an ::after pseudo element, so the transparent\n",
" hover color plays nice with the cell background color. */\n",
" #mols2grid .m2g-cell:hover::after {\n",
" content: &#x27;&#x27;;\n",
" width: 100%;\n",
" height: 100%;\n",
" position: absolute;\n",
" top: 0;\n",
" left: 0;\n",
" background-color: rgba(0,0,0,0.05);\n",
" pointer-events: none;\n",
" }\n",
"\n",
" /* info button */\n",
" #mols2grid .m2g-info:hover::before {\n",
" content: &#x27;i&#x27;;\n",
" color: #fff;\n",
" width: 18px;\n",
" height: 18px;\n",
" line-height: 18px;\n",
" background: var(--m2g-hl);\n",
" position: absolute;\n",
" left: 5px;\n",
" top: 5px;\n",
" border-radius: 9px;\n",
" }\n",
" \n",
" /* Callback button */\n",
" #mols2grid .m2g-callback:hover::after {\n",
" background-color: var(--m2g-black);\n",
" background-image: var(--m2g-icn-triangle-white);\n",
" border-color: transparent;\n",
" }\n",
"\n",
" /* Copyable text */\n",
" .copy-me:hover {\n",
" text-decoration: underline;\n",
" text-decoration-color: var(--m2g-blue);\n",
" }\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Responsive behavior.\n",
" * - - -\n",
" * Note: container queries won&#x27;t work in older browsers,\n",
" * but this is purely aesthetical behavior so that&#x27;s ok.\n",
" * https://caniuse.com/css-container-queries\n",
" */\n",
"\n",
"/* This sets the msg-list div as reference container */\n",
"#mols2grid {\n",
" container-type: inline-size;\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Functions section\n",
" */\n",
"\n",
"/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
" * - - -\n",
" * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
" * Buffer required because the button width inside the search depends on the font.\n",
" */\n",
"@container (max-width: 870px) {\n",
" #mols2grid .m2g-functions {\n",
" flex-direction: column-reverse;\n",
" gap: 10px;\n",
" }\n",
" #mols2grid .m2g-functions .m2g-row:last-child {\n",
" justify-content: flex-end;\n",
" }\n",
" #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
" margin-right: 0;\n",
" }\n",
"}\n",
"\n",
"/* When there&#x27;s not enough room for pagination + sort on one row,\n",
" * we reduce the sort drodpwon width.\n",
" */\n",
"@container (max-width: 500px) {\n",
" #mols2grid .m2g-functions .m2g-sort {\n",
" width: 80px;\n",
" flex-basis: 80px;\n",
" }\n",
" #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
" font-size: 0;\n",
" line-height: 0;\n",
" padding-right: 0;\n",
" }\n",
" #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
" content: &#x27;Sort&#x27;;\n",
" font-size: var(--m2g-fs);\n",
" line-height: var(--m2g-h);\n",
" }\n",
"}\n",
"\n",
"/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
" * we reduce the pagination width.\n",
" */\n",
"@container (max-width: 500px) {\n",
" /* We&#x27;re overriding min-width from different\n",
" locations, including responsive rules */\n",
" #mols2grid ul.m2g-pagination li,\n",
" #mols2grid ul.m2g-pagination li:last-child,\n",
" #mols2grid ul.m2g-pagination li.active + li:hover {\n",
" min-width: 0;\n",
" }\n",
"}\n",
"\n",
"/* When there&#x27;s not enough room for searchbar + menu\n",
" * we scale down the searchbar to fit the container.\n",
" */\n",
"@container (max-width: 370px) {\n",
" #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
" flex: 1;\n",
" }\n",
" #mols2grid .m2g-searchbar {\n",
" width: calc(100% - 50px);\n",
" }\n",
" #mols2grid .m2g-search-options {\n",
" width: 50px;\n",
" }\n",
"\n",
" /* Collapse options in T/M buttons */\n",
" #mols2grid .m2g-search-options .m2g-option {\n",
" width: 25px;\n",
" text-align: center;\n",
" padding: 0;\n",
" overflow: hidden;\n",
" }\n",
" #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
" content: &#x27;T\\A&#x27;\n",
" }\n",
" #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
" content: &#x27;S\\A&#x27;\n",
" }\n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Grid\n",
" */\n",
"\n",
"/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
"@container (min-width: 999px) and (max-width: 1499px) {\n",
" #mols2grid .m2g-cell {\n",
" flex-basis: calc(100% / 4);\n",
" }\n",
"}\n",
"\n",
"/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
"@container (min-width: 1499px) and (max-width: 2999px) {\n",
" #mols2grid .m2g-cell {\n",
" flex-basis: calc(100% / 6);\n",
" }\n",
"}\n",
"\n",
"/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
"@container (min-width: 2999px) {\n",
" #mols2grid .m2g-cell {\n",
" flex-basis: calc(100% / 12);\n",
" }\n",
"}\n",
"\n",
" /* Custom CSS */\n",
" \n",
" &lt;/style&gt;\n",
" &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
"&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
"&lt;script src=&quot;https://unpkg.com/@rdkit/[email protected]/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
" &lt;script&gt;\n",
" // Set iframe height to fit content.\n",
" function fitIframe(iframe) {\n",
" // Ignore when there&#x27;s no iframe\n",
" if (!iframe) return\n",
"\n",
" // Only fit height when no specific height was given.\n",
" if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
"\n",
" // Initial fit + refit whenever the window width changes.\n",
" _fit()\n",
" $(window).on(&#x27;resize&#x27;, function() {\n",
" if (window.innerWidth != window.prevInnerWidth) {\n",
" window.prevInnerWidth = window.innerWidth\n",
" _fit();\n",
" }\n",
" })\n",
"\n",
" // Fit iframe height to content height.\n",
" function _fit() {\n",
" var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
" iframe.style.height = height;\n",
" }\n",
" }\n",
"&lt;/script&gt;\n",
"\n",
"&lt;!-- prettier-ignore --&gt;\n",
"&lt;script src=&quot;https://cdn.jsdelivr.net/npm/[email protected]/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
" \n",
" &lt;!-- Custom header --&gt;\n",
" \n",
"\n",
"\n",
"\n",
"\n",
" &lt;/head&gt;\n",
" &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
"\n",
"\n",
"\n",
" &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
" &lt;!-- Pagination &amp; search --&gt;\n",
" &lt;div class=&quot;m2g-functions&quot;&gt;\n",
" \n",
" &lt;div class=&quot;m2g-row&quot;&gt;\n",
" &lt;!-- Pagination --&gt;\n",
" &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
" &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
"\n",
" &lt;!-- Sort dropdown --&gt;\n",
" &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
" &lt;select&gt;\n",
" \n",
" \n",
" \n",
" \n",
" \n",
" &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
" \n",
" \n",
" \n",
" \n",
" \n",
" &lt;option value=&quot;data-min_freq&quot;&gt;min_freq&lt;/option&gt;\n",
" \n",
" \n",
" \n",
" &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
" \n",
" &lt;/select&gt;\n",
" &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
" &lt;div class=&quot;m2g-display&quot;&gt;\n",
" Index\n",
" &lt;/div&gt;\n",
" &lt;/div&gt;\n",
" &lt;/div&gt;\n",
" &lt;div class=&quot;m2g-row&quot;&gt;\n",
" &lt;!-- Search bar --&gt;\n",
" &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
" &lt;input\n",
" type=&quot;text&quot;\n",
" class=&quot;m2g-searchbar form-control&quot;\n",
" placeholder=&quot;Search&quot;\n",
" aria-label=&quot;Search&quot;\n",
" aria-describedby=&quot;basic-addon1&quot;\n",
" /&gt;\n",
" &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
" &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
" &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
" &lt;/div&gt;\n",
" &lt;/div&gt;\n",
"\n",
" &lt;!-- Action dropdown --&gt;\n",
" &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
" &lt;select&gt;\n",
" &lt;option hidden&gt;-&lt;/option&gt;\n",
" &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
" &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
" &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
" &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
" &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
" &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
" &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
" &lt;/select&gt;\n",
" &lt;div class=&quot;m2g-icon&quot;&gt;\n",
" &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
" &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
" &lt;/svg&gt;\n",
" &lt;/div&gt;\n",
" &lt;/div&gt;\n",
" &lt;/div&gt;\n",
" &lt;/div&gt;\n",
"\n",
" &lt;!-- Grid --&gt;\n",
" \n",
" &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-img copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-min_freq copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES copy-me&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
" &lt;/div&gt;\n",
" &lt;script&gt;\n",
" // list.js\n",
"var listObj = new List(&#x27;mols2grid&#x27;, {\n",
" listClass: &#x27;m2g-list&#x27;,\n",
" valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-mols2grid-id&#x27;, &#x27;data-min_freq&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-img&#x27;, &#x27;data-mols2grid-id-display&#x27;],\n",
" item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-img copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-min_freq copy-me&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-SMILES copy-me&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
" page: 24,\n",
" pagination: {\n",
" paginationClass: &quot;m2g-pagination&quot;,\n",
" item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
" innerWindow: 1,\n",
" outerWindow: 1,\n",
" },\n",
"});\n",
"listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
"listObj.add([{&quot;mols2grid-id&quot;: 0, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CCOc1cc(CN2C(=O)N3CCCC(=O)[C@H]3c3cnccc32)ccc1F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 0}, {&quot;mols2grid-id&quot;: 1, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Fc1cccc(NC2=NN=C3C=CN=CC32)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 1}, {&quot;mols2grid-id&quot;: 2, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;NC(=O)C1=CC=NC2=C[C@@H](c3ccccc3C(O)O)C=CC21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 2}, {&quot;mols2grid-id&quot;: 3, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Fc1cc(Cl)cc(NC2=NCN=C3N=CC=C32)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 3}, {&quot;mols2grid-id&quot;: 4, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;COc1cc(O)c([C@H]2C(=O)N3CC[C@@H](O)C[C@]3(C)C3=NN=CC32)cc1F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 4}, {&quot;mols2grid-id&quot;: 5, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CNS(=O)(=O)C1=CCC2=CC=CC(=O)C2=C1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 5}, {&quot;mols2grid-id&quot;: 6, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Clc1ccccc1C1=NN=C2N=CC=CC21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 6}, {&quot;mols2grid-id&quot;: 7, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C1N=Cc2cccc3c2c1cc1c(Nc2cc(F)ccc2F)cncc13&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 7}, {&quot;mols2grid-id&quot;: 8, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Fc1cccc(OOC2=N[C@@H]3CC=CN=C3N2)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 8}, {&quot;mols2grid-id&quot;: 9, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC(C)C1=C2C(=NC[C@H]2c2cc(O)c(=O)n(-c3cc(F)cc(F)c3F)c2)N=C1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 9}, {&quot;mols2grid-id&quot;: 10, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Nn1cnc2cn(C(=O)c3cccc(Cl)c3)cc21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 10}, {&quot;mols2grid-id&quot;: 11, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Clc1cc(Cl)cc(NC2=NC=NC3CC=CC=C23)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 11}, {&quot;mols2grid-id&quot;: 12, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;N=C1N=CN=C2C1=CN=C2Nc1cccc(F)c1Cl&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 12}, {&quot;mols2grid-id&quot;: 13, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1(C)CC=C2N=NC=C2c2c1[nH]c(=O)n2-c1c(F)c(F)c(F)c(F)c1F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 13}, {&quot;mols2grid-id&quot;: 14, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Fc1cc(F)c(F)c([C@H]2Nc3ccc(C(F)(F)F)nc3-c3ccncc32)c1F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 14}, {&quot;mols2grid-id&quot;: 15, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC(C)C1=C(N)N=N[C@@]12C1=C3C(=O)C=CC=C3C[C@@H]12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 15}, {&quot;mols2grid-id&quot;: 16, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CN1C(=O)N=C(Cc2cc(F)cc(F)c2)C2=CN=NC21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 16}, {&quot;mols2grid-id&quot;: 17, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Fc1cccc(Cl)c1C1=NC=NNC2N=CC=C12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 17}, {&quot;mols2grid-id&quot;: 18, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C1N=CC(c2ccc(F)cc2Cl)C2=C1CSC2=O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 18}, {&quot;mols2grid-id&quot;: 19, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=C[C@H](Nc2cccc(F)c2)C(N)=C2C(=O)N=N[C@@H]12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 19}, {&quot;mols2grid-id&quot;: 20, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;C[C@]12C3=C(Cl)[C@H](c4c(F)cc(F)c(F)c4F)C4=CNC(N=C[C@H]1C(=O)CC3)[C@H]42&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 20}, {&quot;mols2grid-id&quot;: 21, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=C2C(=O)N(c3cc(F)cc(F)c3O)CC2N=N1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 21}, {&quot;mols2grid-id&quot;: 22, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Oc1cc(F)cc([C@@H](O)C2=C3CCC=CC3=NC2)c1O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 22}, {&quot;mols2grid-id&quot;: 23, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CO[C@H]1[C@@H](O)Cc2cnc3ccc4c(Nc5cccc(F)c5C#N)c(O)cc5c4c3c2n51&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 23}, {&quot;mols2grid-id&quot;: 24, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1(C)CNC2=NCC(Nc3ccc(F)cc3Cl)=C21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 24}, {&quot;mols2grid-id&quot;: 25, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C(c1cccc([N+](=O)[O-])c1)n1nc2c3c(nccc31)[C@@H](O)CC=C2&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 25}, {&quot;mols2grid-id&quot;: 26, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Oc1ccc(CC2=CC=CC3N=NC=C23)cc1Cl&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 26}, {&quot;mols2grid-id&quot;: 27, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=NN=C2C[C@@H](c3cc(F)cc(F)c3)N=C12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 27}, {&quot;mols2grid-id&quot;: 28, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;COc1ccccc1OCNC1=NC=CC2=NN=C[C@@H]21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 28}, {&quot;mols2grid-id&quot;: 29, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=NC=CC2=C(Nc3ccncc3-c3ccc(Cl)cc3)N=NC12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 29}, {&quot;mols2grid-id&quot;: 30, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Cc1ccnc2c1CC(Nc1cc(F)ccc1F)=NC2&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 30}, {&quot;mols2grid-id&quot;: 31, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CN(C#N)CCc1cncc2nc3c(ccn3-c3ccccc3C(=O)O)nc12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 31}, {&quot;mols2grid-id&quot;: 32, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C1N[C@@H](c2c(O)cccc2[N+](=O)[O-])c2cccc3c2-c2c1cccc2C3=O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 32}, {&quot;mols2grid-id&quot;: 33, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=C2C=NN=C2N[C@@]1(C)c1ccc(F)c(F)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 33}, {&quot;mols2grid-id&quot;: 34, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;Fc1ccc(C2=C3CC=CC=C3NN=C2)cc1F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 34}, {&quot;mols2grid-id&quot;: 35, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;COc1ccccc1-c1nccc2c1CC1=C(N=NC1)c1ccccc1O2&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 35}, {&quot;mols2grid-id&quot;: 36, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C1NC=CC2[C@@H]1C(c1ccccc1)=C(O)C(=O)N2c1ccc(F)cc1C(F)(F)F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 36}, {&quot;mols2grid-id&quot;: 37, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1(C)CC[C@H](c2nc3c(F)ccc(NC=N)c3[nH]2)C2=CCC3=NC=CC3=C21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 37}, {&quot;mols2grid-id&quot;: 38, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=NN=C2CC=CC(NC3=NC4=NC=CC5(CC5)[C@@H]4C3)=C12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 38}, {&quot;mols2grid-id&quot;: 39, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1=CN(C)C2=C(C3C=NN=C13)[C@@H](C)CCC2.Nc1c(Cl)cccc1[N@H+]([O-])O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 39}, {&quot;mols2grid-id&quot;: 40, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=C1N=C(c2ccc(F)cc2Cl)C2=NCCN=C12&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 40}, {&quot;mols2grid-id&quot;: 41, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;O=c1[nH]cc2c(c1-c1cc(F)cc(F)c1F)-c1cccc(O)c1C(F)(F)C(F)(F)C2&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 41}, {&quot;mols2grid-id&quot;: 42, &quot;data-min_freq&quot;: 0, &quot;data-SMILES&quot;: &quot;CC1(C)N=C(N)c2c(-c3c(F)cc(F)cc3F)c[nH]c(=O)c21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 42}, {&quot;mols2grid-id&quot;: 43, &quot;data-min_freq&quot;: 1, &quot;data-SMILES&quot;: &quot;CC1N=C(C(=O)c2ccccc2Cl)C(N)C(=O)N1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 43}, {&quot;mols2grid-id&quot;: 44, &quot;data-min_freq&quot;: 1, &quot;data-SMILES&quot;: &quot;CC1=C(C)[C@H](c2ccc3cccc(Cl)c3c2)C=NC1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 44}, {&quot;mols2grid-id&quot;: 45, &quot;data-min_freq&quot;: 1, &quot;data-SMILES&quot;: &quot;N#Cc1cc(Cl)ccc1-n1cnc2ncsc21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 45}, {&quot;mols2grid-id&quot;: 46, &quot;data-min_freq&quot;: 2, &quot;data-SMILES&quot;: &quot;CC(C)C1=NN=N[C@H]1c1cc(F)c(F)c(F)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 46}, {&quot;mols2grid-id&quot;: 47, &quot;data-min_freq&quot;: 2, &quot;data-SMILES&quot;: &quot;Clc1ccccc1NC1=NC=NC2=NC=CC21&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 47}, {&quot;mols2grid-id&quot;: 48, &quot;data-min_freq&quot;: 2, &quot;data-SMILES&quot;: &quot;CC(C)(C)C1N=NN=C1c1cc(Cl)c(Cl)cc1Cl&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 48}, {&quot;mols2grid-id&quot;: 49, &quot;data-min_freq&quot;: 2, &quot;data-SMILES&quot;: &quot;Cc1ccc(NC(C)(C)C2=NN=NC2)cc1O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 49}, {&quot;mols2grid-id&quot;: 50, &quot;data-min_freq&quot;: 4, &quot;data-SMILES&quot;: &quot;NC(=O)c1nnoc1-c1ccc(O)c(Cl)c1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 50}, {&quot;mols2grid-id&quot;: 51, &quot;data-min_freq&quot;: 4, &quot;data-SMILES&quot;: &quot;CCN1Cc2c(F)cccc2-c2c(N[C@H]3N=CC=C3C(=O)O)cccc2C1=O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 51}, {&quot;mols2grid-id&quot;: 52, &quot;data-min_freq&quot;: 6, &quot;data-SMILES&quot;: &quot;CC1=CCC[C@H](NC(=O)C2=C(C(C)(C)C)N=NC2)C1=O&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 52}, {&quot;mols2grid-id&quot;: 53, &quot;data-min_freq&quot;: 6, &quot;data-SMILES&quot;: &quot;NC1=C(CNc2ccc(Cl)c(C(=O)O)c2)CN=N1&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 53}, {&quot;mols2grid-id&quot;: 54, &quot;data-min_freq&quot;: 9, &quot;data-SMILES&quot;: &quot;CC1(C)O[C@@H](C(F)(F)F)c2c1cnc(-c1c(Cl)cccc1Cl)c2F&quot;, &quot;data-img&quot;: null, &quot;data-mols2grid-id-display&quot;: 54}]);\n",
"\n",
"\n",
"// filter\n",
"if (window.parent.mols2grid_lists === undefined) {\n",
" window.parent.mols2grid_lists = {};\n",
"}\n",
"window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
"\n",
"\n",
"// selection\n",
"class MolStorage extends Map {\n",
" multi_set(_id, _smiles) {\n",
" for (let i = 0; i &lt; _id.length; i++) {\n",
" this.set(_id[i], _smiles[i])\n",
" }\n",
" }\n",
" multi_del(_id) {\n",
" for (let i = 0; i &lt; _id.length; i++) {\n",
" this.delete(_id[i])\n",
" }\n",
" }\n",
" to_dict() {\n",
" var content = &#x27;{&#x27;\n",
" for (let [key, value] of this) {\n",
" content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
" }\n",
" content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
" content += &#x27;}&#x27;\n",
" return content\n",
" }\n",
" to_keys() {\n",
" var content = []\n",
" for (let [key] of this) {\n",
" content.push(key)\n",
" }\n",
" return content\n",
" }\n",
" download_smi(fileName, allItems) {\n",
" var content = &#x27;&#x27;\n",
"\n",
" if (allItems) {\n",
" // Gather all smiles\n",
" for (var item of allItems) {\n",
" var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
" var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
" content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
" }\n",
" } else {\n",
" // Gather selected smiles\n",
" for (let [key, value] of this) {\n",
" content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
" }\n",
" }\n",
"\n",
" var a = document.createElement(&#x27;a&#x27;)\n",
" var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
" a.href = URL.createObjectURL(file)\n",
" a.download = fileName\n",
" a.click()\n",
" a.remove()\n",
" }\n",
"}\n",
"var SELECTION = new MolStorage();\n",
"\n",
"\n",
"\n",
"// kernel\n",
"function add_selection(grid_id, _id, smiles) {\n",
" SELECTION.multi_set(_id, smiles);\n",
" let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
" if (model) {\n",
" model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
" model.save_changes();\n",
" }\n",
"}\n",
"function del_selection(grid_id, _id) {\n",
" SELECTION.multi_del(_id);\n",
" let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
" if (model) {\n",
" model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
" model.save_changes();\n",
" }\n",
"}\n",
"if (window.parent.IPython !== undefined) {\n",
" // Jupyter notebook\n",
" var kernel_env = &quot;jupyter&quot;;\n",
"} else if (window.parent.google !== undefined) {\n",
" // Google colab\n",
" var kernel_env = &quot;colab&quot;;\n",
"} else {\n",
" var kernel_env = null;\n",
"}\n",
"\n",
"\n",
"\n",
"\n",
"// sort\n",
"var sortField = &#x27;mols2grid-id&#x27;\n",
"var sortOrder = &#x27;asc&#x27;\n",
"\n",
"// Sort dropdown\n",
"$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
"\n",
"// Sort order\n",
"$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
"\n",
"function sort(e) {\n",
" if (e) {\n",
" sortField = e.target.value\n",
" var selectedOption = e.target.options[e.target.selectedIndex]\n",
" var sortFieldDisplay = selectedOption.text\n",
" }\n",
"\n",
" // Sort\n",
" if (sortField == &#x27;checkbox&#x27;) {\n",
" listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
" } else {\n",
" listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
" }\n",
"\n",
" // Update UI.\n",
" $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
"}\n",
"\n",
"// prettier-ignore\n",
"function flipSort() {\n",
" $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
" sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
" $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
" sort()\n",
"}\n",
"\n",
"function mols2gridSortFunction(itemA, itemB, options) {\n",
" var x = itemA.values()[options.valueName]\n",
" var y = itemB.values()[options.valueName]\n",
" if (typeof x === &#x27;number&#x27;) {\n",
" if (isFinite(x - y)) {\n",
" return x - y\n",
" } else {\n",
" return isFinite(x) ? -1 : 1\n",
" }\n",
" } else {\n",
" x = x ? x.toLowerCase() : x\n",
" y = y ? y.toLowerCase() : y\n",
" return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
" }\n",
"}\n",
"function checkboxSort(itemA, itemB, options) {\n",
" if (itemA.elm !== undefined) {\n",
" var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
" if (itemB.elm !== undefined) {\n",
" var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
" if (checkedA &amp;&amp; !checkedB) {\n",
" return -1\n",
" } else if (!checkedA &amp;&amp; checkedB) {\n",
" return 1\n",
" } else {\n",
" return 0\n",
" }\n",
" } else {\n",
" return -1\n",
" }\n",
" } else if (itemB.elm !== undefined) {\n",
" return 1\n",
" } else {\n",
" return 0\n",
" }\n",
"}\n",
"\n",
"\n",
"\n",
"\n",
"\n",
"// grid interactions (select, click, tooltip, key events)\n",
"// Check if selection UI is supported.\n",
"var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
"\n",
"listObj.on(&quot;updated&quot;, initInteraction);\n",
"\n",
"// (Re)initialiuze all grid interaction every time the grid changes.\n",
"function initInteraction(list) {\n",
" initCellClick()\n",
" initToolTip()\n",
" initKeyboard()\n",
" if (supportSelection) initCheckbox()\n",
"\n",
"\n",
" // Hide pagination if there is only one page.\n",
" if (listObj.matchingItems.length &lt;= listObj.page) {\n",
" $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
" } else {\n",
" $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
" }\n",
"\n",
" // Add a bunch of phantom cells.\n",
" // These are used as filler to make sure that\n",
" // no grid cells need to be resized when there&#x27;s\n",
" // not enough results to fill the row.\n",
" $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
"}\n",
"\n",
"// Cell click handler.\n",
"function initCellClick() {\n",
" $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
" if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
" // Info button / Checkbox --&gt; do nothing.\n",
" } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
" // Data string --&gt; copy text.\n",
" copyOnClick(e.target)\n",
" } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
" // Callback button.\n",
" onCallbackButtonClick(e.target)\n",
" } else {\n",
" // Outside checkbox --&gt; toggle the checkbox.\n",
" if (supportSelection) {\n",
" var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
" chkbox.checked = !chkbox.checked\n",
" $(chkbox).trigger(&#x27;change&#x27;)\n",
" }\n",
" }\n",
" })\n",
"}\n",
"\n",
"// Store an element&#x27;s text content in the clipboard.\n",
"function copyOnClick(target) {\n",
" var text = $(target).text()\n",
" navigator.clipboard.writeText(text)\n",
"\n",
" // Blink the cell to indicate that the text was copied.\n",
" $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
" setTimeout(function() {\n",
" $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
" }, 450)\n",
"}\n",
"\n",
"// Keyboard actions.\n",
"function initKeyboard() {\n",
" // Disable scroll when pressing UP/DOWN arrows\n",
" $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
" if (e.which == 38 || e.which == 40) {\n",
" e.preventDefault()\n",
" }\n",
" })\n",
"\n",
" $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
" var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
" if (e.which == 13) {\n",
" // ENTER: toggle\n",
" chkbox.checked = !chkbox.checked\n",
" $(chkbox).trigger(&#x27;change&#x27;)\n",
" } else if (e.which == 27 || e.which == 8) {\n",
" // ESC/BACKSPACE: unselect\n",
" chkbox.checked = false\n",
" $(chkbox).trigger(&#x27;change&#x27;)\n",
" } else if (e.which == 37) {\n",
" // LEFT\n",
" $(this).prev().focus()\n",
" } else if (e.which == 39) {\n",
" // RIGHT\n",
" $(this).next().focus()\n",
" } else if (e.which == 38 || e.which == 40) {\n",
" var containerWidth = $(this).parent().outerWidth()\n",
" var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
" var columns = Math.round(containerWidth / cellWidth)\n",
" var index = $(this).index()\n",
" if (e.which == 38) {\n",
" // UP\n",
" var indexAbove = Math.max(index - columns, 0)\n",
" $(this).parent().children().eq(indexAbove).focus()\n",
" } else if (e.which == 40) {\n",
" // DOWN \n",
" var total = $(this).parent().children().length\n",
" var indexBelow = Math.min(index + columns, total)\n",
" $(this).parent().children().eq(indexBelow).focus()\n",
" }\n",
" }\n",
" })\n",
"}\n",
"\n",
"// Show tooltip when hovering the info icon.\n",
"function initToolTip() {\n",
" $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
" // Show on enter\n",
" $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
" $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
" if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
" copyOnClick(e.target)\n",
" } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
" \n",
" }\n",
" })\n",
" }).mouseleave(function() {\n",
" // Hide on leave, unless sticky.\n",
" if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
" $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
" }\n",
" }).click(function() {\n",
" // Toggle sticky on click.\n",
" $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
"\n",
" // Hide tooltip when sticky was turned off.\n",
" if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
" $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
" } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
" $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
" }\n",
" })\n",
"}\n",
"\n",
"// Update selection on checkbox click.\n",
"function initCheckbox() {\n",
" $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
" var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
" if (this.checked) {\n",
" var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-SMILES&quot;)[0]).text();\n",
" add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
" } else {\n",
" del_selection(&quot;default&quot;, [_id]);\n",
" }\n",
" });\n",
"}\n",
"\n",
"// Callback button\n",
"function onCallbackButtonClick(target) {\n",
" var data = {}\n",
" data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
" .attr(&quot;data-mols2grid-id&quot;));\n",
" data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
" $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
" let name = this.className.split(&quot; &quot;)\n",
" .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
" .substring(5);\n",
" data[name] = this.innerHTML;\n",
" });\n",
"\n",
" \n",
" // Call custom js callback.\n",
" None\n",
" \n",
"}\n",
"\n",
"\n",
"\n",
"/**\n",
" * Actions\n",
" */\n",
"\n",
"// Listen to action dropdown.\n",
"$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
" var val = e.target.value\n",
" switch(val) {\n",
" case &#x27;select-all&#x27;:\n",
" selectAll()\n",
" break\n",
" case &#x27;select-matching&#x27;:\n",
" selectMatching()\n",
" break\n",
" case &#x27;unselect-all&#x27;:\n",
" unselectAll()\n",
" break\n",
" case &#x27;invert&#x27;:\n",
" invertSelection()\n",
" break\n",
" case &#x27;copy&#x27;:\n",
" copy()\n",
" break\n",
" case &#x27;save-smiles&#x27;:\n",
" saveSmiles()\n",
" break\n",
" case &#x27;save-csv&#x27;:\n",
" saveCSV()\n",
" break\n",
" }\n",
" $(this).val(&#x27;&#x27;) // Reset dropdown\n",
"})\n",
"\n",
"// Check all.\n",
"function selectAll(e) {\n",
" var _id = [];\n",
" var _smiles = [];\n",
" listObj.items.forEach(function (item) {\n",
" if (item.elm) {\n",
" item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
" } else {\n",
" item.show()\n",
" item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
" item.hide()\n",
" }\n",
" _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
" _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
" });\n",
" add_selection(&quot;default&quot;, _id, _smiles);\n",
"};\n",
"\n",
"\n",
"// Check matching.\n",
"function selectMatching(e) {\n",
" var _id = [];\n",
" var _smiles = [];\n",
" listObj.matchingItems.forEach(function (item) {\n",
" if (item.elm) {\n",
" item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
" } else {\n",
" item.show()\n",
" item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
" item.hide()\n",
" }\n",
" _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
" _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
" });\n",
" add_selection(&quot;default&quot;, _id, _smiles);\n",
"};\n",
"\n",
"// Uncheck all.\n",
"function unselectAll(e) {\n",
" var _id = [];\n",
" listObj.items.forEach(function (item) {\n",
" if (item.elm) {\n",
" item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
" } else {\n",
" item.show()\n",
" item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
" item.hide()\n",
" }\n",
" _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
" });\n",
" del_selection(&quot;default&quot;, _id);\n",
"};\n",
"\n",
"// Invert selection.\n",
"function invertSelection(e) {\n",
" var _id_add = [];\n",
" var _id_del = [];\n",
" var _smiles = [];\n",
" listObj.items.forEach(function (item) {\n",
" if (item.elm) {\n",
" var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
" chkbox.checked = !chkbox.checked;\n",
" } else {\n",
" item.show()\n",
" var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
" chkbox.checked = !chkbox.checked;\n",
" item.hide()\n",
" }\n",
" if (chkbox.checked) {\n",
" _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
" _smiles.push(item.values()[&quot;data-SMILES&quot;]);\n",
" } else {\n",
" _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
" }\n",
" });\n",
" del_selection(&quot;default&quot;, _id_del);\n",
" add_selection(&quot;default&quot;, _id_add, _smiles);\n",
"};\n",
"\n",
"// Copy to clipboard.\n",
"function copy(e) {\n",
" // navigator.clipboard.writeText(SELECTION.to_dict());\n",
" content = _renderCSV(&#x27;\\t&#x27;)\n",
" navigator.clipboard.writeText(content)\n",
"};\n",
"\n",
"// Export smiles.\n",
"function saveSmiles(e) {\n",
" var fileName = &quot;selection.smi&quot;\n",
" if (SELECTION.size) {\n",
" // Download selected smiles\n",
" SELECTION.download_smi(fileName);\n",
" } else {\n",
" // Download all smiles\n",
" SELECTION.download_smi(fileName, listObj.items);\n",
" }\n",
"};\n",
"\n",
"// Export CSV.\n",
"function saveCSV(e) {\n",
" content = _renderCSV(&#x27;;&#x27;)\n",
" var a = document.createElement(&quot;a&quot;);\n",
" var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
" a.href = URL.createObjectURL(file);\n",
" a.download = &quot;selection.csv&quot;;\n",
" a.click();\n",
" a.remove();\n",
"};\n",
"\n",
"// Render CSV for export of clipboard.\n",
"function _renderCSV(sep) {\n",
" // Same order as subset + tooltip\n",
" var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
" .map(elm =&gt; elm.classList[1])\n",
" .filter(name =&gt; name !== &quot;data-img&quot;);\n",
" // Remove &#x27;data-&#x27; and img\n",
" var header = columns.map(name =&gt; name.slice(5));\n",
" // CSV content\n",
" header = [&quot;index&quot;].concat(header).join(sep);\n",
" var content = header + &quot;\\n&quot;;\n",
" listObj.items.forEach(function (item) {\n",
" let data = item.values();\n",
" let index = data[&quot;mols2grid-id&quot;];\n",
" if (SELECTION.has(index) || SELECTION.size === 0) {\n",
" content += index;\n",
" columns.forEach((key) =&gt; {\n",
" content += sep + data[key];\n",
" })\n",
" content += &quot;\\n&quot;;\n",
" }\n",
" });\n",
" return content\n",
"}\n",
"\n",
"\n",
"// generate images for the currently displayed molecules\n",
"var draw_opts = {&quot;width&quot;: 250, &quot;height&quot;: 250};\n",
"var json_draw_opts = JSON.stringify(draw_opts);\n",
"\n",
"var smarts_matches = {};\n",
"\n",
"// Load RDKit\n",
"window\n",
".initRDKitModule()\n",
".then(function(RDKit) {\n",
" console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
" window.RDKit = RDKit;\n",
" window.RDKitModule = RDKit;\n",
"\n",
" // Searchbar\n",
" function SmartsSearch(query, columns) {\n",
" var smiles_col = columns[0];\n",
" smarts_matches = {};\n",
" var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
" var qmol = RDKit.get_qmol(query);\n",
" if (qmol.is_valid()) {\n",
" listObj.items.forEach(function (item) {\n",
" var smiles = item.values()[smiles_col]\n",
" var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
" if (mol.is_valid()) {\n",
" var results = mol.get_substruct_matches(qmol);\n",
" if (results === &quot;\\{\\}&quot;) {\n",
" item.found = false;\n",
" } else {\n",
" item.found = true;\n",
" \n",
" results = JSON.parse(results);\n",
" \n",
" var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
" results.forEach(function (match) {\n",
" highlights[&quot;atoms&quot;].push(...match.atoms)\n",
" highlights[&quot;bonds&quot;].push(...match.bonds)\n",
" });\n",
" \n",
" var index = item.values()[&quot;mols2grid-id&quot;];\n",
" smarts_matches[index] = highlights;\n",
" \n",
" }\n",
" } else {\n",
" item.found = false;\n",
" }\n",
" mol.delete();\n",
" });\n",
" }\n",
" qmol.delete();\n",
"}\n",
"var search_type = &quot;Text&quot;;\n",
"// Temporary fix for regex characters being escaped by list.js\n",
"// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
"// the string unmodified. Other calls should not be affected, unless they use the exact\n",
"// same pattern and replacement value.\n",
"// TODO: remove once the issue is fixed in list.js and released\n",
"String.prototype.replace = (function(_super) {\n",
" return function() {\n",
" if (\n",
" (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
" &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
" ) {\n",
" if (this.length === 0) {\n",
" return &#x27;&#x27;\n",
" }\n",
" return this\n",
" }\n",
" return _super.apply(this, arguments);\n",
" }; \n",
"})(String.prototype.replace);\n",
"\n",
"// Switch search type (Text or SMARTS)\n",
"$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
" search_type = $(this).text();\n",
" $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
" $(this).addClass(&quot;sel&quot;);\n",
"});\n",
"\n",
"// Searchbar update event handler\n",
"$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
" var query = e.target.value;\n",
" if (search_type === &quot;Text&quot;) {\n",
" smarts_matches = {};\n",
" listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-min_freq&#x27;]);\n",
" } else {\n",
" listObj.search(query, [&quot;data-SMILES&quot;], SmartsSearch);\n",
" }\n",
"});\n",
"\n",
" \n",
" // Generate images for the currently displayed molecules.\n",
"RDKit.prefer_coordgen(true);\n",
"function draw_mol(smiles, index, template_mol) {\n",
" var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
" var svg = &quot;&quot;;\n",
" if (mol.is_valid()) {\n",
" var highlights = smarts_matches[index];\n",
" if (highlights) {\n",
" var details = Object.assign({}, draw_opts, highlights);\n",
" details = JSON.stringify(details);\n",
" mol.generate_aligned_coords(template_mol, true);\n",
" } else {\n",
" var details = json_draw_opts;\n",
" }\n",
" svg = mol.get_svg_with_highlights(details);\n",
" }\n",
" mol.delete();\n",
" if (svg == &quot;&quot;) {\n",
" return &#x27;&lt;svg width=&quot;250&quot; height=&quot;250&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 250 250&quot;&gt;&lt;/svg&gt;&#x27;;\n",
" }\n",
" return svg;\n",
"}\n",
"\n",
"// Update images when the list is updated.\n",
"listObj.on(&quot;updated&quot;, function (list) {\n",
" var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
" var template_mol;\n",
" if (query === &quot;&quot;) {\n",
" smarts_matches = {};\n",
" template_mol = null;\n",
" } else {\n",
" template_mol = RDKit.get_qmol(query);\n",
" template_mol.set_new_coords(true);\n",
" }\n",
" $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
" var $t = $(this);\n",
" var smiles = $t.children(&quot;.data-SMILES&quot;).first().text();\n",
" var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
" var svg = draw_mol(smiles, index, template_mol);\n",
" $t.children(&quot;.data-img&quot;).html(svg);\n",
" });\n",
" if (template_mol) {\n",
" template_mol.delete();\n",
" }\n",
"});\n",
" \n",
"\n",
" // Trigger update to activate tooltips, draw images, setup callbacks...\n",
" listObj.update();\n",
" \n",
" // Set iframe height to fit content.\n",
" fitIframe(window.frameElement);\n",
"});\n",
" &lt;/script&gt;\n",
"\n",
"\n",
"\n",
"\n",
" &lt;/body&gt;\n",
"&lt;/html&gt;\n",
"\">\n",
"</iframe>"
],
"text/plain": [
"<IPython.core.display.HTML object>"
]
},
"execution_count": 10,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"mols2grid.display(combo_df.query(\"min_freq < 10\").sort_values(\"min_freq\"),subset=[\"img\",\"min_freq\"],size=(250,250))"
]
},
{
"cell_type": "markdown",
"id": "30d9665c-e8e7-4ad5-a69b-513f814abd3c",
"metadata": {},
"source": [
"Run PoseBusters"
]
},
{
"cell_type": "code",
"execution_count": 11,
"id": "fc6fe3b7-5afc-4ed4-8415-f235db5a4fb9",
"metadata": {},
"outputs": [],
"source": [
"pred_file = Path(\"sample_clean.sdf\")\n",
"true_file = Path(\"1bmk_ligand.sdf\")\n",
"cond_file = Path(\"1bmk_protein.pdb\")"
]
},
{
"cell_type": "code",
"execution_count": 12,
"id": "4477d20d-38c1-4175-b84a-4fedb00c4d05",
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"WARNING: Energy ratio module failed to calculate ensemble conformation energy for InChI=1S/C15H15N3O/c1-7(2)12-14(16)17-18-15(12)9-6-8-4-3-5-10(19)11(8)13(9)15/h3-5,7,9H,6,16H2,1-2H3/t9-,15+/m0/s1: Failed to generate conformations.\n"
]
}
],
"source": [
"buster = PoseBusters(config=\"dock\")\n",
"bust_df = buster.bust([pred_file],true_file,cond_file)"
]
},
{
"cell_type": "code",
"execution_count": 13,
"id": "510bba57-2807-4221-a99c-0e15a0d9224f",
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"mol_pred_loaded 115\n",
"mol_cond_loaded 115\n",
"sanitization 115\n",
"inchi_convertible 115\n",
"all_atoms_connected 112\n",
"bond_lengths 114\n",
"bond_angles 113\n",
"internal_steric_clash 112\n",
"aromatic_ring_flatness 115\n",
"double_bond_flatness 112\n",
"internal_energy 111\n",
"protein-ligand_maximum_distance 115\n",
"minimum_distance_to_protein 100\n",
"minimum_distance_to_organic_cofactors 115\n",
"minimum_distance_to_inorganic_cofactors 115\n",
"minimum_distance_to_waters 115\n",
"volume_overlap_with_protein 115\n",
"volume_overlap_with_organic_cofactors 115\n",
"volume_overlap_with_inorganic_cofactors 115\n",
"volume_overlap_with_waters 115\n"
]
}
],
"source": [
"for col in bust_df.columns:\n",
" print(col,bust_df[col].sum())"
]
},
{
"cell_type": "markdown",
"id": "e63aca2f-a83b-4ed1-94cf-a6a9294f34dc",
"metadata": {},
"source": [
"Summarize PoseBusters results into one score"
]
},
{
"cell_type": "code",
"execution_count": 14,
"id": "5d28ff80-0123-4242-b2a5-1e12c16de626",
"metadata": {},
"outputs": [],
"source": [
"bust_df['pb_sum'] = bust_df.sum(axis=1)"
]
},
{
"cell_type": "markdown",
"id": "bbbf9d78-2725-43c3-a79a-144a36dd5901",
"metadata": {},
"source": [
"Add the **pb_sum** value to **combo_df**"
]
},
{
"cell_type": "code",
"execution_count": 15,
"id": "8ce8d8f4-9af2-4dcc-8728-222e5bafd735",
"metadata": {},
"outputs": [],
"source": [
"combo_df['pb_sum'] = bust_df.pb_sum.values"
]
},
{
"cell_type": "code",
"execution_count": 16,
"id": "c4b2957f-39bc-4d99-9269-20936167202f",
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<seaborn.axisgrid.FacetGrid at 0x36504b4d0>"
]
},
"execution_count": 16,
"metadata": {},
"output_type": "execute_result"
},
{
"data": {
"image/png": 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",
"text/plain": [
"<Figure size 500x500 with 1 Axes>"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"sns.displot(combo_df.pb_sum)"
]
},
{
"cell_type": "markdown",
"id": "a407332f-021d-411c-ac83-bc8a656f86f3",
"metadata": {},
"source": [
"Write the compounds with good posebusters and ChEBML ring frequency scores to a file. "
]
},
{
"cell_type": "code",
"execution_count": 17,
"id": "6d989788-4196-4449-aaf4-4065edfffaea",
"metadata": {},
"outputs": [],
"source": [
"PandasTools.WriteSDF(combo_df.query('pb_sum == 20 and min_freq > 10'),\"sample_ok.sdf\")"
]
},
{
"cell_type": "markdown",
"id": "1818ef25-75a1-4851-b3d7-6653d5141216",
"metadata": {},
"source": [
"Now we'll use the ProLIF interaction fingerprints to select generated molecules that make the same interactions as the crystallographic ligand. First we'll combine the generated ligands and the crystallographic ligands into one file. "
]
},
{
"cell_type": "code",
"execution_count": 18,
"id": "b5c08f7c-65e5-4e7a-8703-bd3d08e09e9f",
"metadata": {},
"outputs": [],
"source": [
"!cat 1bmk_ligand.sdf sample_clean.sdf > ligands_ok.sdf"
]
},
{
"cell_type": "code",
"execution_count": 19,
"id": "c74a7cc5-0e3c-40dd-a894-3dcb269ceaeb",
"metadata": {},
"outputs": [],
"source": [
"PDB_FILEPATH = \"1bmk_protein.pdb\"\n",
"SDF_FILEPATH = \"ligands_ok.sdf\""
]
},
{
"cell_type": "markdown",
"id": "1c9bc3ad-1f7f-4c5a-9d09-aad333915d77",
"metadata": {},
"source": [
"Run ProLIF and put the resulting interactions into a dataframe. "
]
},
{
"cell_type": "code",
"execution_count": 20,
"id": "b1c16cc8-e20f-4fc6-be9c-51d771dd8229",
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "63f6d3aa69f04f52969d22afe0c3d96d",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
" 0%| | 0/116 [00:00<?, ?it/s]"
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
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" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>...</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <th>4</th>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>111</th>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <th>112</th>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <th>113</th>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" </tr>\n",
" <tr>\n",
" <th>114</th>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" </tr>\n",
" <tr>\n",
" <th>115</th>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>True</td>\n",
" <td>...</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>True</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" <td>False</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>116 rows × 33 columns</p>\n",
"</div>"
],
"text/plain": [
"protein VAL30.A GLY31.A SER32.A TYR35.A \\\n",
"interaction Hydrophobic VdWContact VdWContact VdWContact Hydrophobic \n",
"Frame \n",
"0 False False False False True \n",
"1 False True False False False \n",
"2 True False False False False \n",
"3 False True False False False \n",
"4 False False False False False \n",
"... ... ... ... ... ... \n",
"111 False False False False False \n",
"112 True False False False False \n",
"113 False False False False False \n",
"114 False False False False False \n",
"115 False False False False False \n",
"\n",
"protein VAL38.A ALA51.A ... \\\n",
"interaction VdWContact Hydrophobic VdWContact Hydrophobic VdWContact ... \n",
"Frame ... \n",
"0 True True True True True ... \n",
"1 False True True True True ... \n",
"2 False True False True True ... \n",
"3 False False False False False ... \n",
"4 False False True True False ... \n",
"... ... ... ... ... ... ... \n",
"111 False True True True False ... \n",
"112 False True False True True ... \n",
"113 False False False True False ... \n",
"114 False False True False True ... \n",
"115 False True True True True ... \n",
"\n",
"protein THR106.A HIS107.A LEU108.A \\\n",
"interaction Hydrophobic VdWContact VdWContact Hydrophobic VdWContact \n",
"Frame \n",
"0 True True True True True \n",
"1 True False False False False \n",
"2 True False False True False \n",
"3 False False False False False \n",
"4 True False False False False \n",
"... ... ... ... ... ... \n",
"111 True False False False False \n",
"112 True False False True True \n",
"113 True False False False False \n",
"114 True False False False False \n",
"115 True False False False False \n",
"\n",
"protein MET109.A ASP168.A \n",
"interaction Hydrophobic HBAcceptor HBDonor VdWContact VdWContact \n",
"Frame \n",
"0 True True True True False \n",
"1 True False False True False \n",
"2 True False False True False \n",
"3 False False False False False \n",
"4 True True False True False \n",
"... ... ... ... ... ... \n",
"111 False True False True False \n",
"112 True True False True False \n",
"113 True True False True False \n",
"114 False False False False True \n",
"115 True False False False False \n",
"\n",
"[116 rows x 33 columns]"
]
},
"execution_count": 20,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"fp = plf.Fingerprint()\n",
"\n",
"mol = Chem.MolFromPDBFile(PDB_FILEPATH, removeHs=False)\n",
"prot = plf.Molecule(mol)\n",
"suppl = plf.sdf_supplier(SDF_FILEPATH)\n",
"fp.run_from_iterable(suppl,prot,progress=True)\n",
"df = fp.to_dataframe()\n",
"df.columns = df.columns.droplevel(0)\n",
"df"
]
},
{
"cell_type": "markdown",
"id": "2af48aef-0916-4e52-9ad7-5c4caf9b9684",
"metadata": {},
"source": [
"A function to convert the ProLIF interactions to an RDKit fingerprint. "
]
},
{
"cell_type": "code",
"execution_count": 21,
"id": "632dca4a-6d88-47b1-9ac1-415d74500dec",
"metadata": {},
"outputs": [],
"source": [
"def fp_from_binary_array(arr):\n",
" return DataStructs.CreateFromBitString(''.join(arr.astype(int).astype(str)))"
]
},
{
"cell_type": "markdown",
"id": "59cf3554-f948-4793-8322-10e6d9e208d8",
"metadata": {},
"source": [
"Collect the interactions and convert to a fingerprint. "
]
},
{
"cell_type": "code",
"execution_count": 22,
"id": "95b7b202-325f-4174-afba-61c7d844655f",
"metadata": {},
"outputs": [],
"source": [
"fp_list = [fp_from_binary_array(x) for x in df.values.astype(int)]"
]
},
{
"cell_type": "markdown",
"id": "20ef47d6-8749-4e44-a6c1-f5f154f08a26",
"metadata": {},
"source": [
"Calculate the similarity of the reference fingerprint to the rest. "
]
},
{
"cell_type": "code",
"execution_count": 23,
"id": "15bb64ce-626c-48be-b5ff-6f2e6e69c0c6",
"metadata": {},
"outputs": [],
"source": [
"combo_df['interaction_sim'] = DataStructs.BulkTanimotoSimilarity(fp_list[0],fp_list)[1:]"
]
},
{
"cell_type": "code",
"execution_count": 24,
"id": "fe402baa-65ab-40a0-b23b-e5f9774949bd",
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"<seaborn.axisgrid.FacetGrid at 0x367527b90>"
]
},
"execution_count": 24,
"metadata": {},
"output_type": "execute_result"
},
{
"data": {
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",
"text/plain": [
"<Figure size 500x500 with 1 Axes>"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"sns.displot(combo_df.interaction_sim)"
]
},
{
"cell_type": "markdown",
"id": "9ddcdc53-86ff-47de-9c37-96fed723be40",
"metadata": {},
"source": [
"Write to good molecules to disk, ordered by interaction similarity. "
]
},
{
"cell_type": "code",
"execution_count": 25,
"id": "3c5e2f97-53da-4d8d-a65c-46236ff6e913",
"metadata": {},
"outputs": [],
"source": [
"PandasTools.WriteSDF(combo_df.query('pb_sum == 20 and min_freq > 10').sort_values(\"interaction_sim\",ascending=False),\"ordered.sdf\")"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "7019eeed-710f-4414-b47e-124a8680ba18",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.11"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
Raw
gistfile1.txt
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.0561 11.0770 27.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2650 11.7857 28.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 13.0014 30.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 12.9029 30.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 12.1800 28.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5619 11.8657 28.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 10.9541 26.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 11.1320 27.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 12.9655 29.5724 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1057 12.6178 30.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8357 12.4902 30.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 10.0268 30.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 10.4210 28.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 8.9814 30.3012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 9.2326 29.3932 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 10.8898 29.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 12.2906 29.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 13 1 0
2 6 2 0
2 8 1 0
2 17 1 0
3 4 1 0
3 11 2 0
4 17 2 0
5 9 1 0
5 16 1 0
5 17 1 0
6 11 1 0
10 11 1 0
12 14 1 0
12 16 2 0
13 15 2 0
13 16 1 0
14 15 1 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
7.1452 11.7143 29.2808 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 13.3423 28.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 9.8293 30.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 10.4979 27.6192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 12.7922 30.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 9.9377 29.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 11.4807 28.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 10.8885 28.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 11.6962 28.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 11.9471 29.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 12.6098 30.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 8.9729 29.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7629 9.3405 27.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 12.5154 29.4368 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 13.3751 31.5093 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0462 12.3798 29.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5531 10.9030 27.3947 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 12.3497 28.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
2 18 1 0
3 6 1 0
4 8 1 0
4 13 2 0
5 11 2 0
5 15 1 0
5 16 1 0
6 8 2 0
6 12 1 0
7 9 1 0
7 10 2 0
7 17 1 0
8 18 1 0
9 16 2 0
10 11 1 0
12 13 1 0
14 16 1 0
14 18 1 0
M END
$$$$
RDKit 3D
24 25 0 0 0 0 0 0 0 0999 V2000
6.6414 12.1091 29.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 14.4771 29.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 11.7473 26.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 14.0792 29.8497 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 11.7779 29.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 12.7920 30.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 8.5750 28.8862 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 12.3692 30.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 12.5589 30.6603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 12.8934 27.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 14.0527 26.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5289 11.6565 28.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 8.4672 29.9896 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 9.8542 28.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 9.5941 30.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 11.1987 27.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 12.4053 28.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 14.9128 26.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 13.6332 28.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 12.7321 30.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 10.5127 29.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 12.8686 30.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2632 10.8368 26.3514 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 11.9817 29.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0
1 20 1 0
2 4 2 0
2 19 1 0
3 10 1 0
4 6 1 0
5 8 2 0
5 12 1 0
6 9 1 0
6 24 2 0
7 13 1 0
7 14 2 0
8 9 1 0
8 22 1 0
10 11 1 0
11 18 1 0
12 16 1 0
13 15 1 0
14 21 1 0
15 21 2 0
16 23 3 0
17 19 2 0
17 24 1 0
20 22 2 0
21 24 1 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
1.8237 11.6564 30.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 10.2778 30.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 12.6199 31.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 11.8669 29.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 9.6191 29.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 10.3615 29.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 11.6677 28.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 9.5622 28.2517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6385 12.5797 30.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2951 12.5380 28.0524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 12.2601 30.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4985 12.1295 28.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8642 12.3394 31.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 11.7776 28.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 12.3487 29.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 11.2714 26.9142 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 8.3158 29.9039 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 13 1 0
1 15 1 0
2 5 1 0
3 9 2 0
3 11 1 0
4 11 2 0
4 14 1 0
5 6 2 0
5 17 1 0
6 7 1 0
6 8 1 0
7 10 1 0
7 15 2 0
9 12 1 0
11 13 1 0
12 14 2 0
14 16 1 0
M END
$$$$
RDKit 3D
27 30 0 0 0 0 0 0 0 0999 V2000
0.9947 11.1604 29.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 8.3889 29.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 13.1244 28.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 12.7573 30.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 10.9833 27.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 11.7421 27.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 13.4863 29.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 10.5945 26.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 13.0332 31.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3815 11.5866 28.6948 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 12.0941 29.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 12.7066 26.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 11.5464 26.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 12.6573 30.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 10.7212 28.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 14.0785 27.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 13.1165 31.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 12.6610 30.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 11.2634 25.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 13.5051 28.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2409 11.7557 26.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 14.8449 29.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 9.2870 28.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 11.6795 28.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 10.1348 30.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2244 11.9696 29.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 8.8065 30.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0
1 15 2 0
1 25 1 0
2 23 2 0
2 27 1 0
3 6 1 0
3 7 1 0
3 16 1 0
4 9 2 0
4 11 1 0
4 17 1 0
5 21 1 0
5 24 1 0
6 13 1 0
6 15 1 0
7 14 1 0
7 22 2 0
8 13 2 0
9 18 1 0
10 26 1 0
11 24 2 0
12 13 1 0
12 20 1 0
14 17 1 0
15 23 1 0
16 20 1 0
18 26 2 0
19 21 1 0
24 26 1 0
25 27 2 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
0.4492 11.1615 29.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 12.6679 30.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 12.2741 30.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 12.7332 28.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 11.3942 28.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4091 13.1011 26.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 8.8936 29.5094 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 12.2772 29.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7461 12.0836 29.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1102 11.0177 27.2616 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1521 12.6301 30.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9886 13.0466 31.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 12.0954 29.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 9.0338 28.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 12.7744 30.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 10.2426 28.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 11.6748 28.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 11.6302 28.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 13.1266 30.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 9.9264 29.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 5 2 0
1 20 1 0
2 12 1 0
2 13 2 0
2 15 1 0
3 8 1 0
3 19 2 0
4 5 1 0
4 6 1 0
5 16 1 0
7 14 1 0
7 20 2 0
8 15 2 0
8 17 1 0
9 11 1 0
9 13 1 0
10 18 1 0
11 12 1 0
13 18 1 0
14 16 2 0
17 18 2 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-0.1532 10.0239 28.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 13.0919 31.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8961 12.1168 29.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 12.7400 28.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 10.5602 27.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8655 11.7456 28.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 12.7893 30.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 8.6931 30.2241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 12.1936 29.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 11.8840 27.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 12.0504 29.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2010 11.7910 29.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 10.8092 29.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 8.7154 29.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 9.9153 30.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 12.7250 30.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 12.9412 30.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 10.9487 27.3790 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 13 1 0
1 14 1 0
2 7 2 0
2 16 1 0
3 6 2 0
3 7 1 0
3 12 1 0
4 9 2 0
4 10 1 0
5 10 2 0
6 11 1 0
6 18 1 0
8 14 2 0
8 15 1 0
9 13 1 0
9 17 1 0
11 16 2 0
13 15 2 0
16 17 1 0
M END
$$$$
RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
1.8773 11.5881 29.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 11.0784 27.0138 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8070 11.7192 28.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4376 11.0308 27.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 12.8401 30.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 11.5085 28.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7605 12.0707 29.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 9.3038 28.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 10.8651 28.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 12.6678 29.1737 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 13.0431 30.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 9.7694 29.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 10.0276 27.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 10.1207 31.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 12.5075 29.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 11.1817 30.8246 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 9.3630 30.6186 N 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
1 10 1 0
1 16 2 0
2 3 1 0
3 6 2 0
3 15 1 0
4 9 1 0
4 13 2 0
5 7 2 0
5 11 1 0
6 7 1 0
8 12 2 0
8 13 1 0
9 12 1 0
10 15 1 0
11 15 2 0
12 17 1 0
14 16 1 0
14 17 2 0
M END
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
1.1938 11.3413 29.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 13.9073 29.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2817 12.8258 29.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 13.1151 30.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 9.2436 31.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8736 12.6819 30.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4777 11.9777 29.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 13.4322 30.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 12.0923 29.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 15.5672 29.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1024 12.7875 30.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 8.5780 28.4249 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 8.5489 30.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 12.3155 28.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 12.6277 30.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 10.9367 28.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 10.7642 27.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 13.3186 29.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 10.6336 29.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 13.6910 29.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 11.3418 27.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 12.1337 27.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 15.0595 29.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 9.2427 29.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 10.6026 30.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 11.2706 28.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6173 10.9754 27.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 14.7669 30.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 19 1 0
1 25 2 0
2 18 2 0
3 8 2 0
3 20 1 0
4 6 1 0
4 11 2 0
5 13 2 0
5 25 1 0
6 7 1 0
6 15 1 0
7 9 2 0
7 26 1 0
8 15 1 0
8 28 1 0
9 11 1 0
10 23 1 0
10 28 2 0
12 24 1 0
13 24 1 0
14 18 1 0
14 21 1 0
14 22 1 0
16 26 1 0
17 22 1 0
18 20 1 0
19 21 1 0
19 24 2 0
20 23 2 0
26 27 2 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-0.2939 9.8199 29.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6025 13.0589 27.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 11.4218 28.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 12.0230 28.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 11.9474 29.9837 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 9.7711 30.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 8.9520 30.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 13.1009 31.5816 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 10.9392 29.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 12.2678 28.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 11.9554 29.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7033 12.5421 30.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 13.1860 30.9090 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5546 12.1590 27.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2675 11.3825 28.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0806 12.5401 30.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3142 11.0185 29.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0616 10.9006 26.9651 F 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 17 2 0
2 10 1 0
2 14 1 0
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3 18 1 0
4 16 1 0
5 9 1 0
5 11 1 0
6 7 1 0
6 9 2 0
8 12 1 0
9 17 1 0
10 14 1 0
10 17 1 0
11 12 1 0
11 15 2 0
12 16 2 0
13 16 1 0
M END
$$$$
RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
4.6413 12.5833 30.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 10.2833 30.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 10.5716 28.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 11.2059 29.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 12.1408 30.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 9.0568 29.9298 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 12.1637 30.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 10.7535 31.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9865 11.8949 28.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8763 12.4647 29.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 11.4653 28.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 10.9464 26.9275 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 9.2953 28.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 11.5727 28.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 12.4598 29.8765 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0263 12.8683 30.4996 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 11.1790 27.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 10 1 0
2 4 1 0
2 6 2 0
2 8 1 0
3 4 1 0
3 13 2 0
3 17 1 0
4 15 2 0
5 7 1 0
5 14 1 0
6 13 1 0
7 8 1 0
7 15 1 0
9 10 2 0
9 11 1 0
10 16 1 0
11 12 1 0
11 14 2 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
4.8718 11.1680 26.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 8.7240 30.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 10.2612 28.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 8.7072 29.4315 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 11.6250 27.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 12.8367 31.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 13.1109 30.5485 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 12.4614 30.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 11.9888 31.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 12.5970 28.7394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 12.1610 29.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 11.9296 27.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 10.7676 29.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 12.6176 31.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3151 11.3556 30.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5013 11.2835 28.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4820 12.9546 30.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 11.8746 28.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 9.9919 30.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 9.8878 29.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
2 4 1 0
2 19 2 0
3 5 2 0
3 20 1 0
4 20 2 0
5 10 1 0
6 7 1 0
6 17 1 0
7 11 1 0
8 14 1 0
8 17 1 0
8 18 2 0
9 14 2 0
9 15 1 0
10 11 2 0
11 13 1 0
12 18 1 0
13 19 1 0
13 20 1 0
15 16 2 0
16 18 1 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
0.0683 12.1353 27.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 9.7685 30.3927 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 12.5218 30.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 11.6056 28.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 10.9702 29.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9722 12.8636 29.7571 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 12.4412 29.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 12.1071 28.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 9.5501 29.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 9.1699 30.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 10.9850 29.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 11.2572 28.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 9.8474 29.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2463 11.1851 27.7453 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 12.9691 31.3560 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 13.1525 29.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 11.7608 29.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 12.8836 30.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
2 5 2 0
2 10 1 0
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3 18 1 0
4 7 1 0
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4 14 1 0
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8 11 1 0
8 16 1 0
9 13 2 0
10 13 1 0
11 13 1 0
12 17 1 0
M END
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
1.9085 10.0890 30.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 11.7501 28.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 11.8425 29.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 12.3624 31.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 11.3527 29.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 12.7219 30.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 9.9684 29.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 11.2897 27.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5975 9.8990 28.9471 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5335 13.1583 30.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 10.4524 29.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 11.7421 28.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 12.1966 29.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8749 12.1940 29.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 9.6203 29.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 10.9142 26.5933 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 9.4943 27.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 13.8070 28.7637 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3891 12.8092 31.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 15 1 0
2 11 1 0
2 13 2 0
3 4 2 0
3 5 1 0
3 12 1 0
4 19 1 0
5 13 1 0
6 10 1 0
6 14 1 0
6 19 2 0
7 9 2 0
8 12 1 0
8 16 3 0
9 11 1 0
9 17 1 0
11 15 2 0
12 14 2 0
13 18 1 0
M CHG 2 9 1 17 -1
M END
$$$$
RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
2.4244 11.2164 28.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 11.7446 30.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2394 11.1703 27.1908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 12.0623 30.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 11.5913 29.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 12.3917 30.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 9.3499 29.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 12.4590 30.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 11.5192 28.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3804 12.8127 30.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 10.8546 28.8218 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 11.7686 29.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7615 11.0490 27.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 11.2895 29.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 12.1173 31.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0925 11.9142 28.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 14 1 0
2 14 2 0
2 15 1 0
3 11 1 0
4 5 1 0
4 8 1 0
4 15 2 0
5 9 1 0
6 8 2 0
6 10 1 0
6 16 1 0
7 11 2 0
9 13 1 0
9 16 2 0
11 12 2 0
11 14 1 0
M END
$$$$
RDKit 3D
24 27 0 0 0 0 0 0 0 0999 V2000
3.9766 12.0319 29.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 13.5031 26.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1755 11.8148 27.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 12.6229 29.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 12.0210 29.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 12.6540 27.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 12.5874 29.6903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 10.9470 28.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 14.5675 25.3302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2708 11.2319 28.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 12.2397 29.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 11.3259 29.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3269 11.7983 29.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 11.7880 27.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 9.0356 30.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 8.6423 29.5584 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 10.9992 27.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 12.9511 30.9297 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 12.6644 27.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 13.5134 26.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 9.6137 28.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 13.1611 31.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 11.3816 27.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 10.3085 30.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0
1 11 1 0
1 23 1 0
2 9 1 0
2 19 2 0
2 20 1 0
3 14 2 0
3 19 1 0
4 7 1 0
4 22 1 0
5 13 1 0
6 14 1 0
6 20 2 0
7 12 1 0
8 12 1 0
8 14 1 0
8 21 2 0
10 13 2 0
10 17 1 0
11 13 1 0
11 18 1 0
12 24 2 0
15 16 2 0
15 24 1 0
16 21 1 0
17 23 2 0
18 22 2 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
1.6049 10.2533 31.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 10.5255 28.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 12.8614 30.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 10.3171 30.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 11.6151 29.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8817 12.2974 30.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 13.5199 31.8888 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 9.3205 28.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 11.4219 31.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 10.9115 27.3613 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 12.7021 30.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 11.5408 28.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 12.1542 29.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 11.6327 28.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 9.2263 29.7975 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 12.5368 30.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 12.9740 27.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 11.5983 29.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 12.8311 30.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 13.3495 31.0761 N 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
1 9 1 0
2 8 2 0
2 14 1 0
3 6 2 0
3 7 1 0
3 19 1 0
4 15 2 0
4 18 1 0
5 6 1 0
5 12 2 0
8 15 1 0
9 16 2 0
10 12 1 0
11 16 1 0
11 18 1 0
12 13 1 0
13 19 2 0
14 17 1 0
14 18 2 0
16 20 1 0
19 20 1 0
M END
$$$$
RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
-2.4950 13.4298 26.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0561 12.7103 30.8494 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 10.7923 26.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 12.6021 28.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 12.9355 30.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 10.6578 29.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 9.7622 28.7134 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 13.1226 27.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 10.1938 30.3087 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 13.0379 30.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 8.6384 29.3792 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 12.5749 30.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 12.9214 26.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7316 11.9718 29.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 11.3109 27.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 12.1486 29.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 13.3410 26.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 8.8879 30.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 12.7077 28.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 12.2528 28.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 13.6808 31.1115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 12.3888 29.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 11.8783 28.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 17 1 0
2 12 1 0
3 15 3 0
4 13 1 0
4 16 1 0
4 19 2 0
5 10 2 0
5 21 1 0
5 22 1 0
6 7 1 0
6 9 2 0
6 16 1 0
7 11 1 0
8 19 1 0
9 18 1 0
10 12 1 0
11 18 2 0
12 14 2 0
13 17 2 0
14 23 1 0
15 23 1 0
16 20 1 0
20 22 1 0
22 23 2 0
M END
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
1.0518 10.4444 29.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 13.2249 26.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 11.9505 26.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4774 12.8994 31.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 14.6165 30.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 12.5808 29.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 9.1526 28.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 12.8785 30.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 10.5145 28.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 14.6733 30.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 13.3312 30.3828 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 13.2358 31.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 13.5093 27.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1034 12.2004 30.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 12.1977 29.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 12.5582 27.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 14.0647 26.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 11.2141 29.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 9.0937 29.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 11.8383 27.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 10.9160 27.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 8.4344 29.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 11.1312 30.2283 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 13.2230 30.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 10.8719 27.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4224 11.8505 29.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 14.7745 25.5497 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 12.4776 30.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0
1 19 1 0
1 23 2 0
2 3 1 0
2 13 1 0
2 17 1 0
3 25 1 0
4 12 2 0
4 14 1 0
5 10 2 0
5 11 1 0
6 18 2 0
6 24 1 0
7 9 2 0
7 22 1 0
8 11 1 0
8 12 1 0
8 15 2 0
9 18 1 0
9 25 1 0
10 24 1 0
11 28 1 0
14 26 2 0
15 20 1 0
15 26 1 0
16 20 1 0
17 27 3 0
19 22 2 0
20 21 2 0
23 28 1 0
24 28 2 0
M END
$$$$
RDKit 3D
28 32 0 0 0 0 0 0 0 0999 V2000
4.6322 13.2233 31.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 13.8708 32.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 9.9337 28.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 12.8210 29.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 9.1974 30.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 14.8286 29.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 11.5815 29.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 12.0938 29.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 12.7977 28.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 14.4781 27.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 11.9812 27.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 15.9518 30.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 12.2670 28.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 11.6923 29.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 9.2508 29.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 14.1803 28.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0795 12.7373 30.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 10.4617 29.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 10.7799 28.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 10.3416 30.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2873 10.8138 27.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3322 12.0557 29.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 12.5625 30.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 13.0236 27.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9727 13.1853 31.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 14.2003 30.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 11.5200 27.8863 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 15.0485 28.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 2 0
1 25 1 0
3 19 2 0
4 7 1 0
4 17 1 0
4 26 1 0
5 15 2 0
5 20 1 0
6 12 2 0
6 16 1 0
6 26 1 0
7 14 1 0
7 20 2 0
8 17 1 0
8 22 2 0
8 27 1 0
9 13 1 0
9 14 1 0
9 16 2 0
10 24 1 0
10 28 2 0
11 27 2 0
13 19 1 0
13 24 2 0
14 18 2 0
15 18 1 0
16 28 1 0
18 19 1 0
21 27 1 0
22 23 1 0
23 25 2 0
M CHG 2 21 -1 27 1
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
3.1860 12.7287 31.8764 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 12.7498 30.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3229 11.8877 28.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 11.8093 29.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 11.6108 28.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 12.3189 28.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 12.4102 30.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 11.4281 29.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 10.8538 27.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 8.4061 29.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 10.1071 29.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 12.8266 28.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2493 12.7459 26.9875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 9.7030 29.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 13.9930 28.8784 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 10.6034 28.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4244 11.9402 28.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7096 12.5063 29.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 7 2 0
2 18 1 0
3 6 2 0
3 12 1 0
3 16 1 0
4 5 2 0
4 7 1 0
4 8 1 0
5 9 1 0
5 17 1 0
6 8 1 0
8 11 2 0
10 14 1 0
11 14 1 0
12 13 2 0
12 15 1 0
14 16 2 0
17 18 2 0
M END
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
3.6076 12.9254 30.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2506 8.8563 30.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 12.2645 29.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 12.1364 28.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 12.8796 27.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 10.8200 28.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 12.7958 30.5306 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 10.9917 29.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5939 11.8708 28.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 8.7641 29.7306 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 11.1489 27.2929 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 12.5613 29.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7201 14.0491 26.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 9.9584 29.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 9.6892 29.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 13.1509 28.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 11.7340 28.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 14.8247 28.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 13.6432 31.2039 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 11.7651 28.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 13.0979 30.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 13.7671 27.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 19 1 0
1 21 1 0
2 10 2 0
2 14 1 0
3 4 1 0
3 17 1 0
4 8 1 0
4 16 2 0
5 16 1 0
5 20 2 0
5 22 1 0
6 8 1 0
6 15 2 0
6 20 1 0
7 12 1 0
8 14 2 0
9 12 1 0
9 17 2 0
10 15 1 0
11 17 1 0
12 21 2 0
13 22 1 0
18 22 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
0.1578 8.5623 29.6132 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 12.9421 30.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 8.5074 28.3683 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 12.1128 29.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 12.8012 30.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 12.6733 27.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 11.6953 28.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 12.8356 30.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 11.8681 29.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 11.5050 28.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0247 12.5335 29.7615 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 12.3809 29.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 9.7834 29.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 10.4833 28.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 11.6396 28.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 9.6477 27.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 10.5614 30.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 11.1181 27.7598 F 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 13 2 0
2 5 2 0
2 12 1 0
3 16 2 0
4 5 1 0
4 9 1 0
4 10 2 0
6 7 1 0
7 9 1 0
7 14 2 0
8 9 1 0
9 17 1 0
10 15 1 0
11 12 1 0
12 15 2 0
13 14 1 0
13 17 1 0
14 16 1 0
15 18 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
-1.5512 11.2172 27.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 11.4318 29.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3833 11.3551 27.9067 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 12.6248 30.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 12.1353 30.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0155 12.8024 30.1992 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 10.8415 29.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 12.3978 27.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 13.1562 27.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 12.6147 27.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 9.6744 29.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 9.0484 29.8374 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 12.3389 30.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 10.7049 28.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4751 11.6308 28.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 11.4060 28.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 11.1861 28.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
1 14 2 0
2 5 1 0
2 7 1 0
2 18 2 0
3 16 1 0
4 5 2 0
4 13 1 0
6 13 1 0
7 11 1 0
7 17 2 0
8 9 2 0
9 10 1 0
10 17 1 0
11 12 2 0
12 15 1 0
13 16 2 0
14 15 1 0
14 17 1 0
16 18 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
2.1308 11.7731 29.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 12.2913 28.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 12.2231 29.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 13.2615 31.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 10.4369 29.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5379 10.8774 28.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 12.1905 27.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6510 12.1052 29.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 12.9788 31.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 11.4533 28.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 11.0027 28.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5128 12.7473 30.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 8.7655 29.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 10.0295 29.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0879 12.9675 30.4694 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 13.0693 28.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 12.7101 29.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 10.9188 27.2625 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 5 2 0
1 17 1 0
2 11 1 0
2 16 1 0
2 17 2 0
3 8 2 0
3 9 1 0
4 9 1 0
4 12 2 0
5 14 1 0
6 7 1 0
6 11 1 0
7 16 2 0
8 10 1 0
8 12 1 0
10 18 3 0
11 14 2 0
12 15 1 0
13 14 1 0
M END
$$$$
RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
3.1637 10.9040 27.7543 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 11.3836 30.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 12.7565 27.3731 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 9.8540 28.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 10.0808 29.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 11.6243 29.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 12.5769 28.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 12.3800 30.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 9.0162 30.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 12.5489 30.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 15.0667 29.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 12.6243 29.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 11.2489 26.7996 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 12.6204 31.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 12.5875 28.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 9.1277 30.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 11.3363 29.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 10.2333 30.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 12.3574 31.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 13.8492 29.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 12.6573 26.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 12.6535 26.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9859 11.8577 30.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2458 11.5817 30.3895 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 11.8777 29.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 12.6148 26.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 12.6314 28.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 14.7831 30.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 13.7559 29.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 11.6670 27.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0
2 10 1 0
2 17 1 0
2 18 1 0
3 30 1 0
4 5 2 0
5 9 1 0
5 17 1 0
6 23 2 0
6 25 1 0
7 15 2 0
7 26 1 0
8 10 1 0
8 14 1 0
8 25 2 0
9 16 1 0
10 29 1 0
11 20 1 0
12 17 1 0
12 20 2 0
12 27 1 0
13 30 1 0
14 19 2 0
15 27 1 0
16 18 2 0
19 23 1 0
20 29 1 0
21 22 1 0
21 26 2 0
22 27 2 0
23 24 1 0
25 30 1 0
28 29 2 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
-0.6658 11.8841 26.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 11.1170 27.2575 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 13.6456 31.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7310 12.9411 30.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0191 12.8024 31.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8958 12.1008 30.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 9.9596 28.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 11.6661 29.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3433 12.4274 29.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4144 10.8958 30.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 10.7409 27.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 12.6468 28.9617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 10.3404 29.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 11.4083 28.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6016 11.4516 29.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 12.1763 27.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 11.7140 28.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 9.7886 30.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 9.5321 30.1117 N 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
1 16 1 0
2 17 1 0
3 4 1 0
4 5 2 0
4 9 1 0
5 6 1 0
6 15 2 0
7 11 1 0
7 13 2 0
8 10 2 0
8 12 1 0
8 14 1 0
9 12 1 0
9 17 2 0
10 18 1 0
13 14 1 0
13 19 1 0
14 16 2 0
15 17 1 0
18 19 2 0
M END
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
-0.5873 9.3061 29.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8747 12.3852 30.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 12.2522 29.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 11.5125 27.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1989 11.4190 28.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2093 12.1773 29.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 10.4721 28.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 9.0282 30.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 11.0605 29.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 12.5480 26.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 13.2264 31.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 11.3432 28.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2452 10.8296 27.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 9.9036 29.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 12.0631 29.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 12.6438 27.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5367 12.9439 31.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 12.8327 30.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1939 13.6909 28.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 11.9395 28.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 8 1 0
2 6 1 0
2 15 2 0
2 17 1 0
3 15 1 0
3 18 2 0
3 20 1 0
4 5 2 0
5 13 1 0
5 15 1 0
7 12 1 0
8 14 2 0
9 12 2 0
9 14 1 0
9 20 1 0
10 16 1 0
11 17 2 0
11 18 1 0
12 16 1 0
16 19 2 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.6401 12.3671 26.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 12.4362 28.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 13.2939 28.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 10.8478 29.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 13.0243 30.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 12.8017 31.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 12.0018 30.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 11.6184 28.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 11.0914 28.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 11.3997 29.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 12.4249 29.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 9.5299 30.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1437 8.9162 29.1689 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2230 12.6238 29.6181 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 11.8234 30.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 11.0448 27.8027 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 9.9119 28.3316 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 9 1 0
4 9 1 0
4 12 2 0
4 15 1 0
5 6 2 0
5 11 1 0
6 7 1 0
7 10 2 0
7 15 1 0
8 10 1 0
8 11 2 0
8 16 1 0
9 17 2 0
11 14 1 0
12 13 1 0
13 17 1 0
M END
$$$$
RDKit 3D
27 31 0 0 0 0 0 0 0 0999 V2000
6.6284 12.5359 30.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 9.0654 29.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 13.4015 29.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 15.4097 29.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1108 11.4790 28.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 12.6982 29.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 11.9347 27.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 14.7178 29.8225 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 11.7291 29.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 11.2310 30.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 12.0526 28.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 11.2060 26.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3813 13.0951 30.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 14.7580 29.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 10.7157 27.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 10.2631 29.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 13.4841 29.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 12.8175 27.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 8.2320 29.4886 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 10.1685 28.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 13.2321 28.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 12.8415 29.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 8.9169 28.9000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 11.1130 28.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 12.3983 29.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 12.7394 30.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 11.5615 26.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0
1 13 1 0
2 16 1 0
2 19 1 0
3 6 2 0
3 14 1 0
3 26 1 0
4 8 1 0
4 14 2 0
5 9 1 0
5 11 2 0
6 10 1 0
6 17 1 0
7 11 1 0
7 12 1 0
8 17 2 0
10 16 1 0
11 22 1 0
13 22 2 0
15 24 2 0
15 27 1 0
16 20 2 0
17 22 1 0
18 21 1 0
18 27 2 0
19 23 2 0
20 23 1 0
20 24 1 0
21 25 2 0
24 25 1 0
25 26 1 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
2.9862 13.2893 30.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 10.5295 29.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 12.6585 29.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 12.0283 29.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 11.4538 26.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 12.5505 30.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 11.9134 28.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 8.5860 30.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 13.2370 31.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 12.6189 30.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 9.6046 27.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1202 10.9044 28.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 8.3231 29.0164 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 11.4156 27.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7802 12.4667 29.8265 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 11.9641 29.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 9.8863 30.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 9.4602 28.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0
1 10 1 0
2 7 1 0
2 17 1 0
2 18 2 0
3 4 2 0
3 9 1 0
3 15 1 0
4 14 1 0
4 16 1 0
5 14 2 0
6 7 1 0
6 10 1 0
8 13 2 0
8 17 1 0
10 16 2 0
11 18 1 0
12 14 1 0
13 18 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
1.9910 9.8083 29.8795 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 12.3457 31.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 10.5827 28.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 9.4516 29.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7126 11.9460 28.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 11.9390 30.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 12.3614 30.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1863 12.7552 30.5830 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 10.7355 28.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 8.3485 29.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 11.0699 29.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 11.5106 29.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 12.7636 28.7148 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 11.0762 27.0143 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 11.5488 29.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 12.6531 27.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 12.0613 28.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 11.5384 28.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
1 11 2 0
2 6 2 0
2 7 1 0
3 4 1 0
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3 15 1 0
4 10 2 0
5 7 2 0
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6 12 1 0
7 8 1 0
9 17 1 0
11 12 1 0
11 15 1 0
12 18 2 0
13 15 2 0
13 16 1 0
14 18 1 0
16 17 1 0
M END
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
1.8174 12.1947 29.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 12.3104 29.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 10.1276 29.0847 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 10.9844 27.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 11.6338 29.7778 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 12.5705 28.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 12.3971 26.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 11.9719 29.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 11.7570 27.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 11.2869 28.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 9.2874 29.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 13.8873 28.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 12.5425 28.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0122 12.4945 30.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2145 12.8734 30.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7493 13.1185 31.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 9.9321 30.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 11.5454 28.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 11.2222 29.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 13.3351 28.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 19 1 0
1 20 2 0
2 14 1 0
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2 18 2 0
3 10 1 0
3 11 2 0
4 9 1 0
4 18 1 0
5 8 1 0
6 13 1 0
7 13 1 0
8 9 1 0
8 14 1 0
10 13 1 0
10 19 2 0
11 17 1 0
12 13 1 0
14 16 2 0
17 19 1 0
M END
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
7.1191 12.4558 30.5253 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 10.9687 26.8613 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 11.1055 30.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 8.6764 29.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 13.2054 31.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 11.6493 28.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 12.1501 29.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 11.4192 28.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 14.0542 27.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 9.8007 29.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 12.2496 27.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 12.1141 28.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 12.2645 30.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 11.6532 28.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 11.0314 29.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 9.9354 30.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 13.9039 28.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 12.2160 29.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 13.2278 26.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 8.8818 30.4637 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 12.4246 30.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 12.9202 29.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0
2 8 1 0
3 13 1 0
3 15 2 0
3 16 1 0
4 10 2 0
4 20 1 0
5 13 2 0
6 7 2 0
6 8 1 0
7 13 1 0
7 21 1 0
8 14 2 0
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9 19 1 0
10 15 1 0
11 12 1 0
11 19 2 0
12 15 1 0
12 22 2 0
14 18 1 0
16 20 2 0
17 22 1 0
18 21 2 0
M END
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
3.0584 12.3485 31.5452 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 9.4807 29.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 11.0228 26.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 12.5978 30.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 13.9144 28.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 11.5841 27.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2511 12.8159 30.0639 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 8.8675 28.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 11.3270 28.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0929 12.3841 29.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 10.8262 28.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 11.8305 28.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 12.9228 28.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7651 11.7588 28.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 9.7203 29.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 12.1501 30.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 11.5924 28.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 11.0059 29.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 10.7384 27.3218 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 11.5417 29.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 12.9429 27.7543 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 8.9560 29.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
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9 19 1 0
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13 17 1 0
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15 18 2 0
15 22 1 0
16 20 2 0
17 18 1 0
18 20 1 0
M END
$$$$
RDKit 3D
26 31 0 0 0 0 0 0 0 0999 V2000
6.3042 11.7136 29.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 10.0728 28.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 8.5445 29.5603 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 13.5295 26.7429 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 13.0439 29.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9586 12.1721 30.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 8.8046 28.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 12.3497 29.3401 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0147 13.0861 30.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 11.4759 27.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 11.6470 28.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8032 10.9470 27.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4801 13.7005 30.7952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 11.7914 28.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 9.7141 30.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 12.3187 27.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 14.2654 28.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 9.8858 31.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5522 10.6913 29.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1384 13.3358 31.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 11.2428 27.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 12.1630 29.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4093 12.9353 31.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 12.8295 28.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5071 14.4076 27.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0887 12.0766 29.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 26 4 0
2 7 1 0
2 12 2 0
2 19 1 0
3 7 2 0
3 15 1 0
4 16 2 0
4 25 1 0
5 9 1 0
5 20 4 0
5 26 4 0
6 23 4 0
8 9 1 0
8 14 1 0
8 22 1 0
9 13 2 0
10 21 1 0
10 26 1 0
11 14 1 0
11 21 1 0
11 26 1 0
12 16 1 0
15 18 1 0
15 19 2 0
16 24 1 0
17 24 1 0
17 25 2 0
19 22 1 0
20 23 4 0
22 24 1 0
M END
$$$$
RDKit 3D
28 32 0 0 0 0 0 0 0 0999 V2000
7.0788 11.8077 29.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 14.5984 30.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 14.3250 29.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 12.0727 29.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 10.3269 27.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9400 13.0255 30.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 9.5925 30.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 13.3169 30.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 12.2596 29.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 9.6003 28.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 12.5463 30.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 12.4664 29.0367 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5726 11.0062 27.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 12.0232 28.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 13.8086 32.1234 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 10.9563 27.5218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 13.3123 30.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 11.7123 28.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 8.9526 27.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 13.9751 27.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 10.9181 30.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 13.3348 28.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 10.7909 26.6739 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 13.6375 31.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1962 13.1470 31.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 13.3501 28.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 10.7419 28.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 8.5419 28.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
1 18 1 0
2 3 1 0
2 17 1 0
3 26 1 0
4 14 1 0
4 17 1 0
4 21 2 0
5 19 2 0
5 27 1 0
6 9 1 0
6 24 1 0
6 25 2 0
7 10 1 0
7 21 1 0
8 12 1 0
8 17 1 0
8 24 2 0
9 12 1 0
9 18 2 0
10 27 1 0
10 28 2 0
11 25 1 0
13 16 1 0
13 23 2 0
14 26 1 0
14 27 2 0
15 25 1 0
16 18 1 0
19 28 1 0
20 26 1 0
22 26 1 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
1.6899 12.2047 29.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 11.3666 28.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5085 11.6230 29.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0584 11.6854 31.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 12.7841 30.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 9.9406 30.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 11.9404 30.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 11.6597 27.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 11.5699 27.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4803 9.2945 29.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 10.4720 27.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 12.1700 30.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 13.3823 28.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 11.1107 30.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 9.6090 28.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 10.2094 29.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 10.8235 30.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 11.5140 26.8653 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7768 11.0946 28.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 12.2031 31.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
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1 7 1 0
1 13 1 0
2 8 1 0
2 16 1 0
3 9 1 0
3 12 2 0
3 19 1 0
4 14 1 0
4 20 2 0
5 7 1 0
5 12 1 0
6 16 2 0
6 17 1 0
7 17 2 0
8 11 1 0
9 18 3 0
10 15 1 0
10 16 1 0
11 15 1 0
12 20 1 0
14 19 2 0
M END
$$$$
RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
1.8342 9.2980 30.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 15.5581 30.3178 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 12.7007 31.5548 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5465 11.7275 27.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 8.7071 28.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 13.5851 27.1289 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 10.6213 30.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 13.9117 29.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 13.0908 27.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6663 13.4968 26.9194 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1854 12.7508 29.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 12.3773 30.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 11.3646 28.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 15.2075 30.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 9.4532 29.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 14.7388 30.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 10.8164 28.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 12.4085 28.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 11.4316 26.3245 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 11.7158 29.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 11.1134 27.8509 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 11.4459 29.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 11.5412 27.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1020 15.2728 30.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 11.0829 26.4869 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 13.4622 29.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0469 11.4160 30.8575 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 8.6807 29.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 12.9882 29.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 13.6167 29.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 28 1 0
2 14 1 0
2 16 1 0
3 12 1 0
4 13 2 0
4 18 1 0
4 19 1 0
5 15 1 0
6 9 1 0
7 22 1 0
8 14 2 0
8 29 1 0
8 30 1 0
9 10 1 0
9 23 1 0
9 30 1 0
11 12 1 0
11 18 2 0
11 26 1 0
12 20 2 0
13 20 1 0
15 17 1 0
15 28 2 0
16 24 2 0
16 26 1 0
17 22 2 0
17 23 1 0
20 27 1 0
21 23 1 0
22 29 1 0
23 25 1 0
26 29 2 0
M END
$$$$
RDKit 3D
30 33 0 0 0 0 0 0 0 0999 V2000
0.6856 12.1282 28.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 8.5127 27.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 9.7758 27.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 9.5815 28.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 12.8099 30.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 8.5134 29.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 10.2814 30.2183 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 8.9884 30.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 11.8259 28.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 12.6921 28.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8798 11.8128 29.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 14.8551 28.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 11.4977 28.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 13.5084 31.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 9.5987 27.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 10.6559 29.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 14.2991 28.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 12.9570 28.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 14.5542 27.8228 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 12.5046 29.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 10.9064 27.4916 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 10.6565 30.7434 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2640 11.5117 29.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 12.4614 30.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 12.7456 32.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 14.0271 28.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 15.0644 28.6320 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 12.8264 31.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8051 12.7236 30.1996 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 11.4912 27.0341 F 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0
1 16 1 0
1 18 1 0
2 3 1 0
2 15 1 0
3 15 1 0
4 6 2 0
4 15 1 0
4 16 1 0
5 14 1 0
5 20 2 0
5 24 1 0
6 8 1 0
7 8 1 0
7 16 2 0
9 13 2 0
9 20 1 0
9 30 1 0
10 26 1 0
11 13 1 0
11 23 1 0
11 24 2 0
12 17 1 0
12 26 2 0
13 21 1 0
14 25 1 0
17 18 2 0
17 27 1 0
18 20 1 0
19 26 1 0
22 23 1 0
23 29 1 0
24 28 1 0
M END
$$$$
RDKit 3D
23 24 0 0 0 0 0 0 0 0999 V2000
5.3052 11.7737 29.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 12.8071 31.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 14.3583 30.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 11.4718 26.7708 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5145 9.7629 28.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 12.4052 29.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 13.1864 30.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 11.2904 26.9762 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 9.5313 28.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9267 12.2519 31.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 11.2292 29.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 12.5617 30.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 8.4851 29.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 10.5836 29.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 12.6548 28.1266 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 12.6233 29.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 12.2971 27.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3984 11.4802 30.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 11.2188 30.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 13.3335 27.3317 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 10.3377 30.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 11.7532 28.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 11.5130 27.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
1 12 1 0
1 23 1 0
2 10 1 0
2 12 2 0
3 7 2 0
4 17 1 0
5 9 1 0
6 7 1 0
6 16 1 0
6 19 2 0
7 12 1 0
8 23 3 0
9 13 2 0
9 14 1 0
10 18 2 0
11 18 1 0
14 21 2 0
14 22 1 0
15 17 1 0
16 22 2 0
17 20 1 0
17 22 1 0
19 21 1 0
M CHG 2 5 -1 9 1
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
1.3544 10.9325 29.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0876 12.7143 31.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 11.4107 27.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 12.5701 27.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 10.2519 30.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1213 11.5672 28.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8136 11.9565 29.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 12.0516 28.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 13.1025 29.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 12.6540 29.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 10.6801 28.7300 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 13.0454 30.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 12.2691 29.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 14.2883 29.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 12.7910 28.5712 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 11.9364 28.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 10.2448 29.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 8.8208 29.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 13 1 0
1 17 1 0
2 7 2 0
2 12 1 0
3 16 1 0
4 8 1 0
6 7 1 0
6 16 2 0
8 11 1 0
8 15 1 0
9 10 1 0
9 13 1 0
9 14 2 0
10 12 2 0
10 16 1 0
11 17 1 0
13 15 2 0
17 18 2 0
M END
$$$$
RDKit 3D
17 21 0 0 0 0 0 0 0 0999 V2000
0.7639 10.3569 30.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 12.6174 31.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 11.3390 29.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 10.3290 30.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 12.6072 30.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 11.7404 28.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 9.3503 29.6873 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 11.7558 28.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3643 11.4225 27.6698 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 11.9036 30.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 12.2502 29.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 10.8510 30.8094 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 12.1736 29.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5902 11.2606 28.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 12.1601 30.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 10.0921 28.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
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1 3 1 0
1 4 1 0
1 7 1 0
1 12 2 0
2 5 2 0
2 15 1 0
3 11 1 0
3 14 1 0
4 7 1 0
4 12 1 0
5 13 1 0
6 8 1 0
6 15 2 0
7 16 2 0
8 9 1 0
8 13 2 0
10 11 1 0
10 12 1 0
10 15 1 0
14 16 1 0
14 17 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
1.1029 9.7430 30.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 11.8427 28.8278 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 12.5054 29.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 8.7302 28.9471 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 11.7752 28.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6221 10.9003 27.1110 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 9.1097 27.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 11.8401 29.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 9.5599 29.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 11.4875 27.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 10.8109 28.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 12.8398 30.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 11.7664 28.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 10.8040 30.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 12.8659 30.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5924 10.3588 27.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2714 13.4955 31.2387 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 12.5389 29.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0
1 14 1 0
2 8 1 0
2 11 1 0
3 12 1 0
3 13 2 0
3 15 1 0
4 7 2 0
4 9 1 0
5 10 2 0
5 18 1 0
6 10 1 0
7 16 1 0
8 12 1 0
8 14 2 0
9 11 1 0
10 13 1 0
11 16 2 0
15 17 1 0
15 18 2 0
M END
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
4.7084 12.6827 29.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 11.6233 27.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 9.1102 28.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 10.3991 28.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 11.5543 27.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 11.2945 31.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 14.0070 26.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0551 12.6722 30.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 12.7916 27.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 12.3461 27.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 8.3346 28.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 12.9910 28.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8890 11.2043 28.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 13.2720 31.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 9.1189 29.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 11.3852 30.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 11.8693 29.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 10.3003 26.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0741 14.7895 29.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 13.8023 27.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8465 12.3507 30.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 11.0696 31.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 11.4040 27.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 13.3721 29.2167 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 10.3684 29.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 11.7523 30.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 14.3766 28.7321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0
1 14 1 0
1 17 1 0
2 4 1 0
2 5 1 0
2 19 2 0
3 4 1 0
3 11 2 0
4 26 1 0
5 9 1 0
5 18 1 0
6 27 1 0
7 9 1 0
7 21 1 0
8 16 2 0
8 25 1 0
10 12 1 0
10 24 2 0
11 15 1 0
12 28 1 0
13 17 2 0
13 24 1 0
15 26 2 0
16 23 1 0
16 26 1 0
17 27 1 0
19 21 1 0
19 25 1 0
20 25 1 0
22 27 1 0
M CHG 2 6 -1 27 1
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
0.9231 8.2664 30.8372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 13.3445 30.8306 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 11.0525 28.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 12.8282 30.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 12.7982 28.4578 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 12.1922 29.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 12.2634 27.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 11.7608 26.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 12.0400 28.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 9.3010 29.3542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 12.2209 27.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2973 10.4600 28.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 12.6213 30.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 11.0215 27.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 9.1725 30.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 12.2063 28.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 12.8161 27.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 12.9441 30.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6123 12.3962 28.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 10.2150 29.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0
2 4 1 0
3 12 2 0
3 16 1 0
3 20 1 0
4 18 2 0
4 19 1 0
5 7 1 0
5 16 1 0
6 9 1 0
6 13 2 0
7 8 2 0
7 19 1 0
9 19 2 0
10 12 1 0
10 15 1 0
11 14 2 0
11 17 1 0
12 14 1 0
13 18 1 0
15 20 1 0
16 17 2 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-0.5711 12.6066 27.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7420 12.8375 29.4902 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6672 10.0204 28.5968 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 12.6688 31.4075 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 10.8417 29.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 9.1271 29.5918 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 11.2044 28.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 12.4157 29.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 12.3487 30.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 11.0878 28.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 13.3645 29.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 9.5601 29.8791 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 11.2444 27.6034 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 12.8284 30.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 12.5777 28.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 11.5843 28.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 11.4428 29.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 10.1162 29.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
2 8 1 0
3 18 1 0
4 9 1 0
5 7 2 0
5 12 1 0
5 17 1 0
6 12 1 0
6 18 2 0
7 15 1 0
7 18 1 0
8 14 2 0
8 16 1 0
9 14 1 0
9 17 2 0
10 16 2 0
10 17 1 0
11 15 1 0
13 16 1 0
M END
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
5.9101 12.4299 29.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 10.9401 26.4990 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2521 11.5399 31.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 9.1375 29.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 13.7860 28.8827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5907 10.8659 28.1551 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 12.9767 29.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 13.6842 27.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 11.6005 27.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 13.9696 29.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 9.4440 30.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 13.0010 29.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 12.5747 28.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 10.7476 30.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 11.4756 29.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7322 13.0219 29.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9036 11.7012 28.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 10.1479 29.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 13.7518 31.0987 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 12.1869 28.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 12.5059 28.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 12.5653 28.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 11.7072 30.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 7.8689 29.8789 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0663 12.6131 30.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 11.3116 27.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0
1 17 1 0
1 25 1 0
2 9 1 0
3 25 1 0
4 11 2 0
4 18 1 0
4 24 1 0
5 10 1 0
5 22 2 0
6 17 1 0
7 12 1 0
7 16 1 0
7 20 2 0
8 21 1 0
9 17 2 0
9 20 1 0
10 12 2 0
11 14 1 0
12 23 1 0
13 21 1 0
14 23 2 0
15 18 2 0
15 22 1 0
15 23 1 0
16 19 1 0
21 22 1 0
21 26 1 0
M END
$$$$
RDKit 3D
22 26 0 0 0 0 0 0 0 0999 V2000
2.3487 12.2307 30.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 12.0187 29.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 9.4820 29.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 12.1562 30.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7180 12.9632 31.2237 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 8.5518 29.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 9.1750 28.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 12.0456 29.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 12.8062 27.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 11.5313 27.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 11.8873 28.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 10.7165 29.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 9.1401 30.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7419 12.2464 29.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2875 12.6999 31.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 10.4768 28.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 11.4280 27.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 12.7902 30.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 13.0741 29.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 12.6233 30.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 11.7750 29.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 10.4607 28.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0
1 15 2 0
1 21 1 0
2 11 1 0
2 20 1 0
2 21 1 0
3 6 2 0
3 12 1 0
3 13 1 0
4 8 1 0
5 18 1 0
5 20 2 0
6 7 1 0
7 22 2 0
8 12 2 0
8 19 1 0
9 17 1 0
9 19 2 0
10 11 1 0
10 16 1 0
11 14 1 0
11 16 1 0
12 22 1 0
14 18 2 0
15 20 1 0
17 22 1 0
M END
$$$$
RDKit 3D
25 28 0 0 0 0 0 0 0 0999 V2000
-1.3755 12.9656 27.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 13.6187 29.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 15.4208 30.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 12.1778 30.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 12.9692 31.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 9.4716 29.8453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 14.2336 30.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 11.2546 28.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 13.6579 31.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 11.6799 29.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1487 12.1635 30.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 8.4954 28.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7405 13.4580 30.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 10.3357 29.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7465 10.7739 28.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 11.0881 27.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 9.9247 30.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7187 11.2718 30.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 12.9160 28.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 10.5457 27.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 12.6460 29.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 12.0299 29.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 13.9751 28.9516 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 9.8152 27.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 11.9065 27.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0
1 25 2 0
2 4 1 0
2 7 1 0
2 23 1 0
3 7 2 0
4 10 2 0
4 18 1 0
5 9 2 0
5 11 1 0
6 14 2 0
6 17 1 0
7 13 1 0
8 15 2 0
8 16 1 0
8 22 1 0
9 13 1 0
10 14 1 0
10 19 1 0
11 22 2 0
12 24 1 0
13 21 2 0
14 24 1 0
17 18 2 0
19 23 2 0
20 24 1 0
20 25 1 0
21 22 1 0
M CHG 2 8 1 16 -1
M END
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
0.6502 13.3195 27.3442 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 9.7578 29.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 11.9207 29.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9846 13.1929 30.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 12.8953 30.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 11.0152 27.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 12.0913 29.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 12.4295 29.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 9.8643 30.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 12.1648 29.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 11.5986 28.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 11.6189 29.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 13.3922 31.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 12.5288 28.4330 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 10.5499 30.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 10.4387 29.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 9.2909 27.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 11.8267 26.9135 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 9.6728 29.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 12.2595 27.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0
2 16 1 0
2 17 1 0
2 19 2 0
3 6 1 0
3 8 2 0
3 10 1 0
4 8 1 0
4 13 2 0
5 10 2 0
5 13 1 0
7 11 2 0
7 12 1 0
9 15 1 0
9 16 2 0
10 12 1 0
11 16 1 0
11 20 1 0
12 15 2 0
14 20 1 0
18 20 1 0
M CHG 2 2 1 17 -1
M END
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
5.2423 12.9420 30.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 11.8284 29.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0882 12.5703 29.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 13.0248 28.6141 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 11.3071 28.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 10.7332 27.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 10.1419 30.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 13.7039 31.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 12.6022 30.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 11.4020 28.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 8.9335 29.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 11.4363 30.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 11.7750 29.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 12.5939 28.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 12.3784 29.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 9.3078 30.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8383 11.0708 27.5352 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 9.7056 29.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 13.0044 31.6295 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1650 11.5692 28.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 10.9265 28.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
1 9 2 0
1 15 1 0
2 5 2 0
2 9 1 0
2 12 1 0
3 15 1 0
4 13 1 0
5 20 1 0
6 10 1 0
7 12 2 0
7 16 1 0
9 19 1 0
10 14 2 0
10 21 1 0
11 18 1 0
12 13 1 0
13 21 2 0
15 20 2 0
16 18 2 0
17 20 1 0
18 21 1 0
M CHG 2 6 -1 10 1
M END
$$$$
RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
-0.4730 11.9847 28.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 11.3703 28.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 10.9113 29.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 9.1063 30.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 9.7451 29.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 9.6504 30.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 13.2033 28.9839 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 12.2425 29.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 12.6333 30.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0360 11.6809 27.4089 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5003 12.3458 31.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 10.8833 29.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 11.5401 29.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 11.7812 27.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 11.9926 30.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 11.7608 28.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 7 1 0
1 14 2 0
2 13 2 0
2 16 1 0
3 5 1 0
3 12 2 0
4 5 2 0
4 6 1 0
6 12 1 0
8 9 1 0
8 11 1 0
8 16 2 0
10 16 1 0
11 15 2 0
12 13 1 0
13 15 1 0
M END
$$$$
RDKit 3D
32 37 0 0 0 0 0 0 0 0999 V2000
7.5268 11.4949 31.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 14.2739 29.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3931 12.0219 31.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 12.9410 25.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 10.5018 30.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 9.7166 29.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 13.4856 28.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 14.8382 28.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 11.0239 29.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3615 12.3352 30.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 12.8770 31.3626 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 11.3860 27.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 12.0089 29.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1312 15.2247 30.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6117 11.5940 28.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 11.7991 30.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 12.8192 26.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 12.3088 28.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 12.9601 30.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 8.8574 28.8469 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 11.5241 28.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 12.8875 28.7685 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6332 11.2845 29.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 9.4529 30.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4739 12.0616 29.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8819 12.5108 27.6984 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6755 11.4872 27.6527 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 13.1737 29.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 15.4845 27.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 10.7381 27.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 9.3714 28.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 14.1357 30.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 23 1 0
2 28 2 0
2 32 1 0
3 10 1 0
4 17 1 0
5 16 2 0
5 24 1 0
6 9 1 0
6 20 1 0
6 24 2 0
7 8 1 0
7 17 1 0
7 22 1 0
8 29 1 0
9 13 2 0
9 21 1 0
10 11 1 0
10 25 2 0
11 19 1 0
12 17 1 0
12 30 1 0
13 16 1 0
13 28 1 0
14 32 1 0
15 23 2 0
15 25 1 0
15 27 1 0
16 19 1 0
18 25 1 0
18 26 3 0
19 32 2 0
20 31 2 0
21 22 1 0
21 30 2 0
22 28 1 0
30 31 1 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
1.3783 11.2597 29.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 9.1450 30.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 10.8031 26.8111 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 8.9899 28.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5821 12.6944 30.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 11.3610 27.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 13.0955 30.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 11.4453 28.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 9.7013 29.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 11.9016 28.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3535 11.0572 29.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5526 12.1097 29.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 9.8337 27.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 13.4096 31.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 13.5567 29.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 11.2091 27.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8735 12.5754 29.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 12.3476 30.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 10.1011 30.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3554 11.9869 28.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
1 18 1 0
1 19 1 0
2 9 2 0
2 19 1 0
3 6 1 0
4 9 1 0
4 13 2 0
5 12 2 0
5 14 1 0
5 17 1 0
6 8 2 0
6 10 1 0
7 17 1 0
8 12 1 0
9 11 1 0
10 17 2 0
11 20 1 0
12 18 1 0
13 16 1 0
15 18 1 0
16 20 1 0
M END
$$$$
RDKit 3D
22 23 0 0 0 0 0 0 0 0999 V2000
-1.2080 9.5415 27.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 11.0189 27.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 9.5661 28.8765 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2777 11.5920 28.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4383 11.0856 27.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 8.4533 29.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 11.9942 29.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 13.2561 29.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 10.8609 29.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 12.3257 30.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6783 12.2599 30.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 11.8164 29.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 10.8150 29.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 10.7412 26.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 11.5281 28.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 14.4014 29.8157 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 12.0268 29.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6526 12.7555 32.0728 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 12.0445 29.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 12.1122 28.9549 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 13.2061 29.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 9.7710 29.8559 F 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
2 5 2 0
2 14 1 0
2 15 1 0
3 6 1 0
3 13 1 0
4 7 2 0
4 15 1 0
7 10 1 0
7 17 1 0
8 19 2 0
8 21 1 0
9 13 2 0
9 17 1 0
9 22 1 0
10 11 2 0
10 18 1 0
11 12 1 0
12 15 2 0
13 19 1 0
16 21 1 0
17 21 2 0
19 20 1 0
M CHG 4 2 1 3 1 6 -1 14 -1
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
7.5972 12.4020 30.5894 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 12.9046 31.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 12.9384 30.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 11.5052 28.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 12.4670 29.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 11.8804 28.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 12.2584 29.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 12.3758 30.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 12.5613 27.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 9.1537 28.9124 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 11.3736 29.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 10.0921 27.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 9.7064 29.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 11.8477 29.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 10.3530 30.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 9.3512 30.4002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 10.9449 29.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 11.3659 27.2351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 12.4234 29.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 3 2 0
2 8 1 0
3 19 1 0
4 7 1 0
4 9 1 0
4 12 1 0
4 17 1 0
5 11 1 0
5 19 1 0
6 14 1 0
6 18 1 0
6 19 2 0
8 14 2 0
10 12 1 0
10 13 1 0
11 15 1 0
11 17 2 0
13 16 2 0
13 17 1 0
15 16 1 0
M END
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
1.5578 10.8180 29.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 12.9799 27.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4161 9.0579 29.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 11.6404 29.6902 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 13.4658 29.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 12.6855 29.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 13.3207 28.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 8.7256 30.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 11.2577 27.0085 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 12.4667 28.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 10.2591 28.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 13.3089 28.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8043 13.1221 26.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4813 11.7475 28.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3889 12.8470 30.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 13.6827 31.5639 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 11.1903 28.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 9.6153 30.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6141 11.1116 28.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1240 11.2797 30.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 12.8341 29.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5076 12.1548 31.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0
1 17 1 0
1 18 1 0
2 10 1 0
2 12 2 0
2 13 1 0
3 8 1 0
3 11 2 0
4 21 1 0
5 6 1 0
5 21 1 0
6 14 2 0
6 15 1 0
7 10 1 0
7 21 2 0
8 18 2 0
9 14 1 0
10 17 2 0
11 17 1 0
14 19 1 0
15 16 1 0
15 22 2 0
19 20 2 0
20 22 1 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-1.6967 12.9397 29.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4430 12.4515 28.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6009 12.1488 28.5370 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 11.4019 28.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 10.9104 29.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 12.4955 30.9164 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 12.3600 27.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 9.5919 30.2708 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6641 11.3753 26.6608 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4037 11.9559 28.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 9.2251 30.1925 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0051 12.1257 30.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 11.2195 29.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 11.6107 27.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 10.1484 29.6917 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 11.9425 30.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 11.6019 29.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 7 1 0
2 13 1 0
3 10 1 0
4 14 2 0
4 17 1 0
5 8 1 0
5 13 1 0
5 17 1 0
6 12 1 0
8 11 2 0
9 14 1 0
10 12 2 0
10 14 1 0
11 15 1 0
12 16 1 0
13 15 2 0
16 17 2 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
3.6607 12.3192 30.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0543 12.9429 29.8287 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 10.4133 28.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 12.7289 28.4984 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9459 12.8206 30.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 10.7230 27.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 11.4858 29.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 10.8786 29.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 11.3875 28.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 11.6955 28.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 8.8797 29.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 9.6611 30.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 11.1102 28.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 9.2742 29.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 12.4547 29.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3016 11.2354 27.7825 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 11.5923 28.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 7 1 0
2 15 1 0
3 6 1 0
3 9 1 0
3 14 2 0
4 9 1 0
5 15 1 0
6 10 1 0
7 8 1 0
7 13 2 0
8 9 2 0
8 12 1 0
11 12 2 0
11 14 1 0
13 17 1 0
15 17 2 0
16 17 1 0
M END
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
1.4753 12.9985 27.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 13.7674 27.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 10.9225 28.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 9.7971 28.8496 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 12.1518 30.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 10.9671 31.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0725 12.4991 30.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 12.3814 31.2504 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1817 11.7219 28.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 11.5725 29.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 13.0175 27.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 11.3598 28.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 9.9163 30.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 10.8438 27.1028 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4870 12.6582 30.4971 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 9.2117 30.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 12.2758 30.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 11.6069 27.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 11.0446 28.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 11.6777 28.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 20 1 0
2 11 1 0
3 4 1 0
3 18 1 0
3 20 2 0
4 13 1 0
5 7 2 0
5 8 1 0
5 10 1 0
6 13 1 0
7 17 1 0
9 12 1 0
9 17 2 0
10 12 2 0
10 19 1 0
11 18 2 0
12 14 1 0
13 16 2 0
15 17 1 0
19 20 1 0
M END
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
6.9965 13.1041 30.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 10.7682 30.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 12.9777 29.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 12.1815 28.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 11.3092 28.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 11.7302 27.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 12.6824 28.9052 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 11.4238 29.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 13.0991 31.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 13.4989 31.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 12.3599 30.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 12.0006 30.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 8.8620 29.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 12.3587 29.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2850 12.0040 29.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 9.1681 29.6992 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 10.8411 27.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 9.8415 28.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 12.5739 27.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 11.1244 28.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 12.6618 29.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 10.4135 29.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0
1 14 1 0
2 12 1 0
2 22 2 0
3 12 1 0
3 21 2 0
4 7 1 0
4 19 2 0
4 20 1 0
5 6 1 0
5 15 1 0
5 17 1 0
8 20 1 0
8 21 1 0
8 22 1 0
9 10 1 0
9 11 2 0
11 12 1 0
11 15 1 0
13 16 2 0
13 18 1 0
14 15 2 0
16 22 1 0
18 20 2 0
M END
$$$$
RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
5.4403 13.1313 31.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 10.8517 28.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 12.7362 30.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 10.3474 27.7177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 12.8243 30.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 11.7734 28.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7789 11.0281 27.3854 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3132 12.0433 29.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 12.4798 28.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 8.8817 29.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 12.0680 27.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8495 12.1448 29.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 13.2484 31.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 10.5129 29.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 10.0659 29.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 11.6967 29.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 5 1 0
2 4 1 0
2 11 2 0
2 15 1 0
3 8 1 0
5 12 2 0
5 13 1 0
6 7 1 0
6 8 2 0
6 12 1 0
9 11 1 0
9 16 2 0
10 15 1 0
12 16 1 0
14 15 2 0
14 16 1 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
1.6379 11.3600 29.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 9.3142 29.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 12.1494 28.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 11.3788 27.9582 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 11.4973 28.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 12.9618 29.9519 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 10.1438 28.6828 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 9.8983 29.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 12.6272 30.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 11.3695 28.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8637 13.0136 30.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8083 12.5865 29.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 12.0641 27.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 11.8357 29.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 8.1404 29.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 13.6345 28.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 11.7897 28.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 8 1 0
1 14 1 0
2 7 1 0
2 8 1 0
2 15 2 0
3 5 1 0
3 16 1 0
4 17 1 0
5 7 1 0
5 13 2 0
6 12 1 0
9 11 2 0
9 14 1 0
10 14 2 0
10 17 1 0
11 12 1 0
12 17 2 0
M END
$$$$
RDKit 3D
23 26 0 0 0 0 0 0 0 0999 V2000
-0.6576 11.8053 28.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 12.7218 28.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 12.2524 27.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 11.8117 28.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 13.6198 31.3543 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 10.3304 30.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 11.8324 28.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 11.5032 27.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 12.2798 29.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 14.4581 27.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3176 8.9551 29.8277 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8185 12.5108 29.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 10.9916 29.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 12.8761 30.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 13.5693 26.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 9.1695 30.7288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 10.0897 29.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 10.8953 26.9542 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 12.9791 29.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 12.6122 29.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 14.0753 28.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0738 13.0501 30.7846 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 10.4910 28.3858 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 23 2 0
2 9 2 0
2 21 1 0
3 15 2 0
4 8 2 0
4 12 1 0
5 14 1 0
6 13 2 0
6 16 1 0
7 8 1 0
7 20 2 0
8 18 1 0
9 13 1 0
9 19 1 0
10 15 1 0
10 21 2 0
11 16 1 0
11 17 2 0
12 14 2 0
12 22 1 0
13 17 1 0
14 20 1 0
17 23 1 0
19 20 1 0
M END
$$$$
RDKit 3D
22 24 0 0 0 0 0 0 0 0999 V2000
0.0914 8.7775 28.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 12.0664 28.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 12.7938 27.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 13.8709 26.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 13.9949 26.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 11.5020 27.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 11.8212 27.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 13.5489 30.5520 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 13.1076 27.9386 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 13.0199 27.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 10.7996 26.6236 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 11.0548 29.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7461 12.2864 28.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5313 13.7804 30.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 9.9770 30.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 12.8367 29.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 12.1941 28.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2044 11.5616 27.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 10.9379 28.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 9.8498 29.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 12.9167 29.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 11.9306 28.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0
2 9 2 0
2 12 1 0
2 17 1 0
3 4 2 0
3 7 1 0
4 5 1 0
5 10 2 0
6 11 1 0
6 17 2 0
6 18 1 0
7 22 2 0
8 16 1 0
9 10 1 0
10 22 1 0
12 19 2 0
13 18 2 0
13 21 1 0
14 21 1 0
15 20 1 0
16 17 1 0
16 21 2 0
19 20 1 0
19 22 1 0
M CHG 2 15 -1 20 1
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
7.3125 13.1093 30.8566 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 11.3598 30.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 11.6628 28.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 10.1585 30.6078 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 12.7513 30.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 9.1266 30.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3077 10.2853 29.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9606 12.5404 30.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1590 11.9297 28.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2302 10.8793 27.0584 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 10.5931 28.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 11.9002 27.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0647 11.4948 28.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7024 12.3067 29.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4075 11.4075 29.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 12.4479 30.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 9.1647 29.5252 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 12.4262 28.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
2 4 2 0
2 15 1 0
2 16 1 0
3 13 2 0
3 14 1 0
4 6 1 0
5 8 1 0
5 14 2 0
6 17 1 0
7 11 1 0
7 15 1 0
7 17 2 0
8 9 2 0
9 13 1 0
10 13 1 0
11 12 2 0
12 18 1 0
14 16 1 0
15 18 2 0
M END
$$$$
RDKit 3D
26 29 0 0 0 0 0 0 0 0999 V2000
3.6514 12.5645 30.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 11.6318 28.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 12.9851 28.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2436 12.3053 29.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 8.9428 29.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 11.8984 29.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 11.2000 27.6671 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 13.9579 27.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 10.7921 29.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 14.0016 28.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1099 11.5129 28.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 11.9845 29.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 12.2166 29.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 9.6691 30.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7243 11.3532 30.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 9.4723 29.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 10.9242 26.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 12.6956 30.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 12.8433 27.9346 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 12.7610 26.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 11.6370 28.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 13.1275 27.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 11.9402 28.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 13.0552 31.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 10.5975 28.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 14.2966 27.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0
1 18 1 0
1 24 1 0
2 7 1 0
2 11 2 0
2 13 1 0
3 6 1 0
3 10 2 0
3 19 1 0
4 13 1 0
4 15 1 0
5 14 2 0
5 16 1 0
6 9 1 0
6 12 1 0
8 19 1 0
8 26 1 0
9 14 1 0
9 25 1 0
11 12 1 0
13 18 2 0
16 25 2 0
17 21 1 0
19 21 1 0
20 22 1 0
21 23 1 0
21 25 1 0
22 23 1 0
22 26 1 0
M END
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
6.1407 12.1795 30.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 13.8790 26.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 11.6427 27.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 10.9976 27.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 9.9537 30.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8072 11.1282 26.8913 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2175 13.6974 28.5184 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 11.0153 26.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 11.7595 29.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 11.3961 28.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 11.2066 29.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 13.7013 30.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 12.3470 31.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 11.6843 29.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6989 12.4685 31.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 13.1191 29.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 9.1396 29.5519 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 9.6014 28.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 11.6703 26.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9261 11.4889 28.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 12.1240 31.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 11.3497 28.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 12.1784 30.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 10.9738 28.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 12.9819 27.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8971 11.7448 29.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 14.8323 26.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 11.7262 29.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0
1 23 4 0
1 26 4 0
2 25 1 0
2 27 2 0
3 4 1 0
3 19 1 0
3 24 1 0
3 25 1 0
5 11 1 0
5 17 1 0
6 10 1 0
7 16 1 0
7 25 1 0
8 22 2 0
9 11 1 0
9 20 4 0
9 21 4 0
10 22 4 0
10 26 4 0
11 28 1 0
12 16 2 0
13 21 4 0
13 23 4 0
14 20 4 0
14 22 4 0
14 23 4 0
16 28 1 0
17 18 2 0
18 24 1 0
24 28 2 0
M END
$$$$
RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
5.0911 11.0828 27.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1710 11.5809 28.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 12.5104 27.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 12.8815 31.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 10.8435 29.1798 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 11.2539 28.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 12.1240 30.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5462 12.6545 30.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 12.0600 28.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 12.5857 31.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 10.3668 30.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 12.4244 30.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 12.0047 29.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 9.7675 28.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 11.4555 29.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 11.7856 29.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 13 1 0
2 16 1 0
3 9 1 0
4 8 1 0
4 12 2 0
5 9 1 0
5 11 2 0
5 14 2 0
5 15 1 0
6 15 1 0
6 16 2 0
7 10 1 0
7 15 2 0
8 13 2 0
10 12 1 0
12 16 1 0
M END
$$$$
RDKit 3D
25 27 0 0 0 0 0 0 0 0999 V2000
0.3857 11.7444 29.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 12.7611 27.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 11.5666 28.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 12.0545 26.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 9.0798 28.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 12.1096 29.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 11.7320 28.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 13.1919 30.7034 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4444 13.2979 31.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 12.8755 30.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 14.1749 29.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 12.7469 26.7341 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 11.7000 29.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 10.6787 29.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 10.3735 27.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 12.1467 29.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 13.0183 29.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7141 11.0098 27.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5163 10.9921 30.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 9.3780 29.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0425 8.5055 28.8690 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 8.7980 30.4361 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1435 13.3595 31.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4203 12.9788 30.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 14.0640 28.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 14 1 0
1 17 2 0
2 3 2 0
2 12 1 0
2 25 1 0
3 15 1 0
4 18 1 0
5 15 1 0
5 21 1 0
6 7 2 0
6 13 1 0
6 24 1 0
7 16 1 0
7 18 1 0
8 10 1 0
8 17 1 0
9 24 1 0
10 16 2 0
10 23 1 0
11 17 1 0
11 25 2 0
13 19 1 0
14 20 1 0
20 21 2 0
20 22 1 0
23 24 2 0
M END
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
2.6483 12.4144 29.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5827 12.8737 31.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 12.8752 28.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 12.4857 30.4407 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9461 12.3003 29.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 11.0698 29.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 13.7668 27.8011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 13.1720 28.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 13.7800 26.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 8.7281 30.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 9.4402 29.6673 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 10.6974 29.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 11.5987 28.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5457 12.3748 30.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 11.8189 28.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 11.8013 29.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 9.0225 29.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6013 12.5590 30.7927 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 12.7694 30.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 11.2217 27.2551 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 14.8138 28.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 4 0
1 5 1 0
1 6 4 0
1 8 4 0
2 14 4 0
2 19 4 0
3 7 1 0
3 8 4 0
3 13 4 0
5 15 4 0
5 19 4 0
6 12 4 0
7 9 2 0
7 21 1 0
10 11 1 0
11 12 1 0
11 17 2 0
12 13 4 0
14 16 4 0
14 18 1 0
15 16 4 0
15 20 1 0
M CHG 4 7 1 10 -1 11 1 21 -1
M END
$$$$
RDKit 3D
16 18 0 0 0 0 0 0 0 0999 V2000
1.2708 11.9025 28.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 10.0900 29.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5901 10.9250 29.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 9.9488 30.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 11.5134 29.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 12.0603 28.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 9.8425 29.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 11.5452 28.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4395 11.0324 29.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 12.6346 31.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 12.0748 30.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 10.6377 27.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 10.9456 27.1869 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 9.4212 30.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5202 12.6187 30.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 11.6292 27.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
1 16 2 0
2 7 1 0
2 9 1 0
2 14 2 0
3 4 2 0
3 5 1 0
3 9 1 0
4 14 1 0
5 8 1 0
5 11 2 0
6 8 2 0
6 15 1 0
7 12 2 0
8 13 1 0
10 11 1 0
10 15 2 0
12 16 1 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
1.0820 11.2558 29.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 12.9936 27.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 8.6462 29.7994 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 11.6793 31.6798 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 11.8706 29.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 10.4334 28.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 12.0286 28.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 13.8918 29.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 12.9618 28.7294 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3993 12.5860 30.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 12.9890 28.5788 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0123 11.1773 27.4727 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 10.7418 30.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 13.5430 30.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 9.0834 28.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3489 9.4251 30.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 13.3993 31.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0733 12.8512 29.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
1 9 1 0
1 13 1 0
2 9 2 0
3 15 2 0
3 16 1 0
4 13 1 0
5 7 2 0
5 10 1 0
6 15 1 0
7 12 1 0
7 18 1 0
8 9 2 0
9 11 1 0
10 17 2 0
11 18 1 0
13 16 2 0
14 17 1 0
14 18 2 0
M END
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
0.2651 8.9727 28.8495 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 9.0794 27.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 12.8784 30.4184 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 12.1367 29.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 11.0399 26.6272 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 12.1311 31.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 10.0557 30.5654 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 12.6044 29.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 14.2858 30.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 11.4655 28.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 11.8848 28.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 12.3560 29.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 12.5197 30.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2458 11.6439 28.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 10.1882 29.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4218 10.2958 26.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0363 11.5163 27.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 12.2591 30.5585 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 11.4819 27.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 15 1 0
2 16 1 0
3 6 2 0
3 8 1 0
3 9 2 0
3 12 1 0
4 13 2 0
4 14 1 0
4 18 1 0
5 17 1 0
7 15 1 0
8 10 1 0
10 15 2 0
10 19 1 0
11 12 2 0
11 17 1 0
12 13 1 0
14 17 2 0
16 19 2 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
5.0534 11.0071 26.8519 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 12.2912 29.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 12.4997 29.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 11.3429 26.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 10.2202 30.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 9.0229 30.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 11.9867 27.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1377 11.7304 28.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 11.7511 28.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 10.9752 28.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 8.7778 29.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 11.4916 28.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 12.3720 29.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 11.2179 29.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 12.8872 28.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 12.6095 30.8610 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 9.7484 28.8159 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 12.6062 30.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
2 8 2 0
2 16 1 0
2 18 1 0
3 13 1 0
3 14 1 0
4 7 1 0
5 6 2 0
5 14 1 0
6 11 1 0
7 10 1 0
7 15 1 0
8 12 1 0
9 12 2 0
9 13 1 0
10 14 2 0
10 17 1 0
11 17 2 0
13 18 2 0
M END
$$$$
RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
0.3878 13.2515 28.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 11.6417 28.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 10.8645 26.6575 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 10.2322 30.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 12.6768 30.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 11.3297 27.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 11.3167 27.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2232 11.4980 28.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 12.2742 29.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 9.3042 30.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 12.3536 30.9536 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 12.5522 30.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 11.9380 29.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0869 13.2680 31.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 13.5737 27.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 8.7569 28.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 13.1355 26.3494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 12.7470 30.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 11.0100 28.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 12.6281 27.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 11.5865 30.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 9.6165 29.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 12.1149 29.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0
1 15 1 0
2 7 2 0
2 9 1 0
3 7 1 0
4 10 1 0
4 21 2 0
5 9 1 0
5 11 1 0
5 14 2 0
6 19 2 0
6 20 1 0
7 8 1 0
8 23 2 0
9 12 2 0
10 22 1 0
11 21 1 0
12 18 1 0
12 23 1 0
13 19 1 0
13 21 1 0
15 20 2 0
16 22 2 0
17 20 1 0
19 22 1 0
M END
$$$$
RDKit 3D
27 31 0 0 0 0 0 0 0 0999 V2000
6.8645 12.8943 30.8601 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 13.0533 30.8077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 12.6871 30.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 9.2348 29.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 8.5719 30.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 14.7708 30.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 11.2726 30.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 9.4216 27.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8327 11.4829 27.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 8.7165 28.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 10.6452 29.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 12.5111 29.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1782 12.4031 29.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 15.4243 30.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3349 12.9893 26.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 12.0750 28.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 11.6182 26.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 11.0307 26.5088 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 11.3376 27.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4732 13.5747 27.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1419 12.7721 28.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 13.4126 30.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8781 11.8224 28.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 13.4094 29.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 14.7658 29.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 10.8076 27.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
2 12 1 0
2 23 1 0
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6 14 2 0
6 23 1 0
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8 10 2 0
8 27 1 0
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9 18 1 0
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11 21 1 0
12 13 2 0
12 16 1 0
13 24 1 0
14 26 1 0
15 17 1 0
15 20 2 0
17 27 2 0
19 24 2 0
20 22 1 0
21 22 2 0
21 27 1 0
22 25 1 0
25 26 2 0
M END
$$$$
RDKit 3D
26 29 0 0 0 0 0 0 0 0999 V2000
3.8910 11.6309 28.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 11.9921 29.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 8.3510 29.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 13.8236 27.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8393 11.1767 30.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 11.7927 29.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 13.7653 28.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9135 11.3094 28.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1876 11.6719 31.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 13.2151 26.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8642 11.9875 31.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 11.2198 27.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 10.3308 29.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 13.0958 29.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 12.4925 28.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7289 11.6920 29.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2458 10.8323 26.5175 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 12.5436 27.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 9.5554 29.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 11.7017 29.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 12.4529 30.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 13.2863 31.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1840 11.0002 28.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 2 0
2 6 1 0
2 24 1 0
3 22 2 0
4 7 2 0
4 11 1 0
5 10 1 0
5 26 2 0
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6 12 1 0
7 15 1 0
8 17 1 0
8 22 1 0
8 23 1 0
9 13 1 0
9 26 1 0
10 12 2 0
11 21 2 0
13 20 1 0
14 19 2 0
14 22 1 0
15 16 2 0
16 21 1 0
16 23 1 0
18 19 1 0
18 23 2 0
19 24 1 0
24 25 2 0
M END
$$$$
RDKit 3D
20 20 0 0 0 0 0 0 0 0999 V2000
6.4042 11.4631 29.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 10.4711 27.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3909 12.4881 29.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 12.7822 29.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 10.5929 29.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 10.7665 30.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 11.7545 28.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 13.3736 29.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8798 11.2522 26.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1222 11.9789 30.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4843 12.7253 31.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 12.9733 30.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 10.6067 28.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0831 9.7587 27.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 9.5957 30.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 9.4323 30.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 11.3526 27.8226 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 11.7530 29.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4036 12.7884 28.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1376 11.7699 30.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 10 1 0
3 4 1 0
3 7 1 0
3 12 2 0
4 20 1 0
5 13 1 0
5 16 2 0
5 18 1 0
6 15 2 0
6 20 1 0
7 17 1 0
8 19 1 0
9 17 1 0
10 11 2 0
11 12 1 0
13 14 1 0
15 16 1 0
18 19 1 0
18 20 2 0
M CHG 2 9 -1 17 1
M END
$$$$
RDKit 3D
25 28 0 0 0 0 0 0 0 0999 V2000
-0.2777 12.9863 26.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 12.4530 29.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 13.6116 25.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 8.8146 29.9746 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 9.7880 30.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 13.1955 29.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4975 11.1312 29.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 13.1739 27.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9665 12.6061 30.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6789 10.9627 28.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 12.5565 28.7092 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 13.9698 28.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 10.2002 28.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 11.2663 28.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5070 11.6285 28.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 14.4071 26.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1564 11.9474 30.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 12.6930 30.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 11.4464 27.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 13.1363 29.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 12.3260 30.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1268 11.2770 26.8083 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 14.5826 27.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 8.9903 29.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 11.0486 29.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 8 1 0
2 9 1 0
2 15 2 0
2 20 1 0
3 16 1 0
4 5 2 0
4 24 1 0
5 25 1 0
6 11 1 0
6 21 2 0
7 10 2 0
7 17 1 0
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11 14 1 0
12 23 1 0
13 14 1 0
13 24 2 0
14 25 2 0
15 19 1 0
16 23 2 0
18 20 1 0
18 21 1 0
19 22 3 0
21 25 1 0
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
-0.7801 9.5303 29.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 12.3942 30.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 8.7304 29.8060 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7305 11.2154 29.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 11.4159 27.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3381 12.5775 31.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 11.9939 30.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 9.2553 30.0738 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 11.9277 28.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9054 12.2407 32.1032 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 12.8713 29.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 12.5878 27.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8616 13.0116 30.2817 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 10.4501 29.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 10.6515 28.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1625 11.5413 27.7149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 11.1332 28.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 11.6979 28.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 15 1 0
2 6 2 0
2 13 1 0
2 18 1 0
3 8 1 0
4 7 2 0
4 14 1 0
4 17 1 0
5 9 1 0
6 7 1 0
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8 14 2 0
9 11 1 0
9 12 1 0
9 15 1 0
14 15 1 0
16 18 1 0
17 18 2 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
5.8099 12.8581 30.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 9.7480 29.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 11.2667 27.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 9.5361 28.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 12.6536 30.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 11.8440 29.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 10.7766 28.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 11.3807 28.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 9.0334 29.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6526 12.0267 28.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 12.4724 30.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 10.9703 29.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 12.2589 30.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0180 11.5797 29.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 11.6385 28.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 10.9252 26.9545 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 12.9807 28.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5181 12.7103 31.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1582 11.5422 28.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 11 1 0
2 9 2 0
2 12 1 0
3 7 1 0
4 7 1 0
4 9 1 0
5 10 1 0
6 8 1 0
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6 15 1 0
7 19 2 0
8 14 2 0
10 15 2 0
11 18 1 0
12 14 1 0
12 19 1 0
13 14 1 0
13 18 2 0
15 16 1 0
17 19 1 0
M END
$$$$
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
-1.2469 12.8479 27.2283 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 8.9319 27.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9339 11.3447 28.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 14.0004 27.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 14.5998 30.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 10.4527 29.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 13.2412 31.4175 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6474 12.2920 30.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 8.7284 30.0031 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 11.3748 27.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7290 10.8720 30.5750 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 12.0228 29.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8589 12.6984 29.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 12.1552 28.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5929 10.7744 26.7245 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 10.0157 29.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 10.9061 30.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8207 10.7526 27.9365 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 13.2605 30.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6942 13.0385 30.8017 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 14.9282 30.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 11.9709 26.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 12.7229 29.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 14.0106 30.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 12.6536 30.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4065 12.0075 30.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 12.0477 28.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 15 1 0
1 23 2 0
1 26 1 0
2 22 1 0
3 10 2 0
3 12 1 0
3 19 1 0
5 20 2 0
5 25 1 0
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14 20 1 0
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15 21 1 0
17 18 1 0
24 30 1 0
25 28 2 0
27 28 1 0
M END
$$$$
RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
1.1615 9.7634 30.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 12.2158 30.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 12.4428 31.8566 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 13.9711 30.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 12.4872 31.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3787 11.6672 29.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 11.2547 28.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 13.7258 28.4094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9815 12.7099 27.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 9.0155 28.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2685 12.5495 30.5057 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 11.3904 28.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2756 11.1603 28.0254 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2297 11.5530 30.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 11.6948 28.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 10.9916 29.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 10.2206 28.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4998 11.9497 27.9338 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 8.7903 29.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 11.6277 26.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 12.2354 30.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 10.3878 27.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0
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6 9 1 0
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7 17 1 0
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11 18 1 0
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12 15 1 0
12 22 1 0
13 16 4 0
14 16 1 0
16 19 1 0
16 22 4 0
18 23 4 0
21 23 4 0
M CHG 2 12 1 15 -1
M END
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
0.5175 10.5363 28.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 11.4196 27.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6362 12.3049 29.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 8.5430 30.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8882 11.5840 28.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 12.8431 28.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2307 11.6626 28.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 12.1410 29.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 12.0070 28.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 9.2230 29.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 13.0350 28.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 11.5914 28.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 13.3189 31.2763 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 12.8368 30.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 10.7592 29.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 10.9865 27.2623 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 13.6950 31.9063 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 12.7941 30.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 14 2 0
1 17 1 0
2 6 1 0
2 14 1 0
3 9 2 0
3 16 1 0
4 12 1 0
5 12 2 0
7 9 1 0
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7 18 1 0
8 13 2 0
8 14 1 0
10 11 1 0
10 20 1 0
11 13 1 0
11 17 2 0
15 20 1 0
16 19 1 0
16 20 2 0
M CHG 2 4 -1 12 1
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
1.4388 12.3126 29.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 11.5926 27.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 12.5725 30.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 12.1144 31.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0490 11.5533 30.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 12.0128 29.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 12.7257 31.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9965 11.5795 29.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1542 12.1994 30.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 13.1821 30.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 10.8963 27.3841 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 9.0297 29.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 11.3767 28.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 10.2739 30.5976 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 10.1017 29.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7709 11.4822 28.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 15 1 0
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4 7 1 0
4 12 1 0
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10 11 1 0
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13 18 1 0
14 17 2 0
15 17 1 0
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M END
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
-0.4302 10.6060 28.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 14.4974 29.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8745 13.2922 29.9374 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 12.1925 30.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 14.6445 29.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 11.5375 28.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 12.8058 29.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3324 11.5236 28.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7574 12.3535 30.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 8.9193 29.9786 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 12.1269 28.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8803 15.6268 29.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.2669 12.1602 30.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5750 10.1429 30.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3012 12.1109 31.0123 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 15.8272 29.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 12.5691 27.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2676 13.6073 30.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0
1 20 1 0
1 24 1 0
2 4 1 0
2 6 1 0
2 19 2 0
3 18 1 0
3 22 2 0
4 5 1 0
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15 20 1 0
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16 23 1 0
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22 24 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
0.9650 12.2547 29.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 12.2417 30.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 9.5569 28.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 12.4186 30.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 12.1711 28.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3948 12.4311 31.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 11.2989 28.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 10.0607 29.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 11.7706 28.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 13.2262 31.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 9.0370 29.4105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 10.7808 28.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 11.7072 29.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 12.1530 30.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 10.3128 30.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 11.7107 30.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 11.2134 26.8701 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5309 11.4971 28.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 4 0
1 16 4 0
2 4 1 0
2 6 4 0
2 9 4 0
3 11 4 0
3 12 4 0
4 10 2 0
4 16 1 0
5 12 4 0
6 14 4 0
7 8 4 0
7 12 4 0
8 11 4 0
8 15 4 0
9 18 4 0
13 14 4 0
13 18 4 0
15 16 4 0
17 18 1 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
6.7621 11.7235 28.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 13.1361 30.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 8.7033 29.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 11.4894 27.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 13.1295 30.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8849 12.9849 30.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9685 12.4850 29.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 10.0532 30.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 12.7246 29.4339 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 11.0001 29.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 13.4294 28.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 9.3001 27.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 11.8299 28.2631 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 10.6541 26.5019 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 8.4090 28.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 11.9896 28.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5351 12.7524 29.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 12.6196 29.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 10.6751 27.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0
1 7 1 0
2 17 2 0
2 18 1 0
3 8 2 0
3 15 1 0
4 14 1 0
4 16 1 0
5 9 2 0
6 7 2 0
6 17 1 0
8 10 1 0
9 10 1 0
9 11 2 0
9 18 1 0
10 19 2 0
12 15 2 0
12 19 1 0
13 16 2 0
13 18 1 0
16 17 1 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
3.8118 12.1192 30.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 11.9739 29.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 12.0884 31.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 9.9021 31.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 11.5375 28.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 10.9295 26.9423 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5426 12.9228 31.0889 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 8.9260 30.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 11.1149 30.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 12.4715 30.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 12.5543 31.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 10.4387 28.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 12.7954 29.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8943 11.6093 29.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 12.0293 27.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 11.4723 29.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 9.1715 29.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 10.6755 27.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 13.0622 28.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 11 1 0
1 14 2 0
2 5 2 0
2 10 1 0
3 9 1 0
4 8 1 0
4 9 2 0
5 6 1 0
5 14 1 0
7 10 1 0
8 17 2 0
9 16 1 0
10 11 2 0
12 16 1 0
12 17 1 0
12 18 1 0
13 16 2 0
13 19 1 0
15 18 1 0
15 19 2 0
M END
$$$$
RDKit 3D
28 30 0 0 0 0 0 0 0 0999 V2000
5.8669 10.8932 27.7593 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 12.1915 28.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 9.2963 30.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 12.3539 26.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 11.1595 28.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 9.1492 29.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 11.9718 29.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0595 13.1405 31.7919 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4298 9.7873 28.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 13.4801 29.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 14.1888 27.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 11.6896 28.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 14.0956 31.3182 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 8.8379 29.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4226 11.2208 30.0879 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 9.2790 28.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 14.3461 28.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 10.5680 30.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 11.4923 29.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 13.3415 26.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3754 12.8855 30.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 11.8919 27.1989 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 12.2374 28.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 13.0834 29.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 14.0654 28.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 12.8809 29.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 13.2557 30.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 12.8916 29.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
2 12 2 0
2 22 1 0
2 28 1 0
3 14 1 0
3 18 1 0
4 20 2 0
4 23 1 0
5 9 1 0
5 19 1 0
5 23 1 0
6 9 1 0
7 12 1 0
7 15 1 0
7 21 2 0
8 21 1 0
9 14 2 0
9 16 1 0
10 17 2 0
10 26 1 0
10 28 1 0
11 20 1 0
11 25 2 0
13 27 1 0
18 19 2 0
19 26 1 0
21 27 1 0
23 24 2 0
24 25 1 0
27 28 2 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
0.4110 12.0147 27.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 12.0456 28.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 8.7291 29.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 9.4557 27.3343 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 12.3070 30.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 10.8419 28.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 11.4821 27.4771 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2031 11.9720 29.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 11.4819 28.0077 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 12.2399 29.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 12.8518 28.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 12.9209 31.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 12.7908 30.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 10.0509 30.3434 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1448 12.8011 31.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 12.4976 30.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8023 8.9844 30.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 9.7088 28.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 10.9770 29.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
1 11 1 0
2 7 1 0
2 8 2 0
2 16 1 0
3 17 2 0
3 18 1 0
4 18 2 0
5 8 1 0
5 15 2 0
6 18 1 0
6 19 1 0
8 9 1 0
10 11 2 0
10 13 1 0
10 19 1 0
12 15 1 0
12 16 2 0
13 16 1 0
14 17 1 0
14 19 2 0
M END
$$$$
RDKit 3D
24 26 0 0 0 0 0 0 0 0999 V2000
5.3495 11.6758 28.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 12.4154 29.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 9.8736 28.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 11.9832 28.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 13.8658 31.7955 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 9.5747 28.4515 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 13.6650 28.6131 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 12.0197 30.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 10.6711 30.5225 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 13.0376 28.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9191 13.1333 27.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 13.9195 28.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 11.0391 27.4580 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 9.8599 27.4864 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 13.0597 26.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 11.4745 29.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 11.2343 29.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 11.9782 29.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 11.7377 29.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 12.6053 29.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 14.3829 28.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 12.9249 30.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1008 8.9130 29.4922 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3027 12.7477 31.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 13 1 0
1 16 1 0
2 20 1 0
2 22 1 0
3 6 1 0
3 14 1 0
3 17 1 0
3 23 1 0
4 11 1 0
4 17 1 0
5 22 1 0
7 12 1 0
7 20 2 0
8 16 2 0
8 24 1 0
9 19 1 0
10 11 1 0
10 12 2 0
10 18 1 0
11 15 1 0
11 21 1 0
17 18 1 0
18 19 2 0
19 20 1 0
22 24 2 0
M END
$$$$
RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
6.5599 12.2091 29.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 10.9016 27.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 11.5941 29.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 10.2996 29.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 11.8419 27.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 12.1994 29.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 9.6506 30.0899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0692 11.2392 27.3141 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 9.8171 28.3643 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 12.1907 29.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 11.9055 28.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 12.7407 30.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 13.1863 30.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 11.4870 28.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 8.8782 29.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7841 12.8052 30.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 13.0462 31.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
1 16 1 0
2 5 1 0
2 9 2 0
3 6 1 0
3 10 1 0
4 7 2 0
4 9 1 0
4 14 1 0
4 15 1 0
5 14 2 0
6 13 2 0
6 14 1 0
7 15 1 0
8 11 1 0
10 11 1 0
10 12 2 0
12 17 1 0
16 17 2 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
5.8353 11.0382 27.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 12.9435 29.4498 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 12.1929 27.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 12.6946 29.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 8.6304 29.5358 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 9.7020 28.8724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 11.9472 28.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 8.8781 30.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 10.1774 30.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2396 11.9243 29.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 10.7146 29.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 12.1418 28.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8364 12.1722 29.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 13.0759 30.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 11.7397 28.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 12.6379 29.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1800 12.8440 30.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
2 12 1 0
2 16 1 0
3 12 1 0
4 12 1 0
5 6 1 0
5 8 2 0
6 11 2 0
7 15 2 0
7 16 1 0
8 9 1 0
9 11 1 0
10 13 1 0
11 12 1 0
13 15 1 0
13 17 2 0
14 16 2 0
14 17 1 0
M END
$$$$
RDKit 3D
32 36 0 0 0 0 0 0 0 0999 V2000
0.8793 10.6034 29.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 8.5491 28.7721 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 12.6304 30.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 12.0175 28.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1580 11.9768 30.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 15.7452 29.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 10.8960 27.0188 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0974 11.3765 28.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 13.7836 30.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 14.3348 27.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 13.5960 28.5885 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 10.6123 27.9921 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7908 15.1111 30.3339 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 13.1389 31.9050 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 13.9142 29.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9096 11.4120 28.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 13.2056 30.7254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 15.2662 29.3671 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 12.9082 29.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 12.3059 26.7048 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 9.3486 27.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0726 12.5697 30.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 9.8805 31.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 13.1183 29.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2979 12.0161 30.9305 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 13.5468 26.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 8.9197 30.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 11.1903 31.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 9.2966 29.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 12.4224 27.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 11.9828 27.8726 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 11.6483 29.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 29 2 0
1 32 1 0
2 21 1 0
2 29 1 0
3 4 2 0
3 17 1 0
3 22 1 0
4 16 1 0
4 31 1 0
5 8 1 0
5 22 2 0
5 25 1 0
6 13 2 0
6 18 1 0
7 16 1 0
8 16 2 0
9 13 1 0
9 17 1 0
9 24 2 0
10 11 1 0
10 26 1 0
11 15 1 0
11 19 1 0
12 21 2 0
14 22 1 0
15 18 2 0
15 24 1 0
19 30 1 0
20 26 1 0
20 30 1 0
23 27 2 0
23 28 1 0
24 32 1 0
27 29 1 0
28 32 2 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
3.4988 12.2925 29.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 10.5515 29.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 9.8774 28.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 11.8448 28.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 12.7105 30.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 10.3375 27.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 8.6464 29.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8152 12.4889 30.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 12.3618 28.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 11.4564 28.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 10.0968 30.9302 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 11.5707 27.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 12.4714 30.0919 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 10.9256 27.0782 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 11.6581 28.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 11.8209 29.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 12.8726 30.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 13 1 0
1 15 1 0
2 3 2 0
2 11 1 0
2 16 1 0
3 6 1 0
3 7 1 0
4 8 2 0
4 10 1 0
5 8 1 0
6 12 2 0
8 17 1 0
9 12 1 0
9 16 2 0
10 14 1 0
10 15 2 0
13 16 1 0
M END
$$$$
RDKit 3D
27 30 0 0 0 0 0 0 0 0999 V2000
4.1535 13.2269 30.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6465 11.7551 28.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1371 13.5630 31.8199 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 10.2098 27.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 12.9954 30.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2100 12.2955 30.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 12.3186 29.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 12.1344 30.2934 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 11.5251 27.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3314 8.9223 30.4417 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 13.0913 28.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 14.3898 28.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 12.7946 29.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 8.8022 29.4453 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 10.9045 29.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3129 11.1050 27.9213 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 11.5897 27.4879 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 13.1327 29.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 15.3807 28.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 9.9345 28.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 10.1779 30.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 14.3842 28.5568 N 0 0 0 0 0 0 0 0 0 0 0 0
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4.3286 12.0667 28.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 12.6071 28.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 13.9523 31.5517 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 11.8973 29.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 13 1 0
1 26 1 0
2 6 2 0
2 16 1 0
2 24 1 0
3 5 1 0
4 9 1 0
4 20 2 0
5 6 1 0
6 8 1 0
7 11 2 0
7 15 1 0
7 18 1 0
9 25 1 0
10 14 2 0
10 21 1 0
11 22 1 0
11 25 1 0
12 18 1 0
12 19 2 0
12 22 1 0
13 18 1 0
13 24 2 0
14 20 1 0
15 20 1 0
15 21 2 0
17 24 1 0
23 25 1 0
25 27 1 0
M END
$$$$
RDKit 3D
27 31 0 0 0 0 0 0 0 0999 V2000
-0.1229 10.3816 28.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 8.9885 29.8853 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7276 11.3338 29.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 11.7735 26.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 13.0224 26.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5351 12.2201 28.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7449 12.1216 30.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 14.9525 30.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 8.2280 29.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 9.1025 28.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 12.9619 29.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 11.4387 28.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 13.8092 30.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 12.5718 29.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 10.9795 26.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0766 14.0130 27.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 11.6425 27.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 14.1507 26.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 14.7829 30.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 13.6545 29.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 12.9014 30.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 13.5031 31.9026 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 15.4934 30.7610 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 10.2634 29.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 12.7733 28.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 11.2410 30.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 10.7801 27.3314 F 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0
1 17 1 0
1 24 1 0
2 9 1 0
2 24 2 0
3 7 2 0
3 12 1 0
4 5 1 0
4 17 2 0
5 18 2 0
6 11 1 0
6 12 2 0
7 21 1 0
8 13 2 0
8 23 1 0
9 10 1 0
11 13 1 0
11 21 2 0
12 27 1 0
13 20 1 0
14 20 1 0
14 25 1 0
14 26 2 0
15 27 1 0
16 18 1 0
16 25 2 0
17 25 1 0
19 20 1 0
19 23 2 0
21 22 1 0
24 26 1 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
4.3764 11.1457 28.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 11.7825 27.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 11.8950 29.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 13.1237 31.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 10.4358 28.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 10.6232 27.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 9.9855 30.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 9.1085 30.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 10.6642 26.9462 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 11.6813 29.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 11.3304 28.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 12.4868 28.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 12.1915 29.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 12.9110 30.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 9.3197 29.2958 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 12.6283 31.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 11.1695 29.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 12.7304 27.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0377 13.4409 30.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 3 0
1 10 1 0
2 6 2 0
2 18 1 0
3 10 1 0
3 16 2 0
3 17 1 0
4 14 2 0
4 16 1 0
5 6 1 0
5 11 2 0
5 15 1 0
7 8 1 0
7 17 2 0
8 15 2 0
10 13 2 0
11 12 1 0
11 17 1 0
12 18 2 0
13 14 1 0
14 19 1 0
M END
$$$$
RDKit 3D
19 20 0 0 0 0 0 0 0 0999 V2000
1.3695 12.8538 29.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 14.2571 29.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 10.8364 27.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 13.5387 31.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 12.3777 31.2548 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 12.2773 28.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6214 11.3801 30.9341 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 9.1950 28.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 11.5547 28.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 11.2295 27.3937 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 10.9093 28.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 12.0475 29.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 10.7395 29.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 12.6475 30.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 10.1165 29.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1767 11.6001 30.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 12.1987 30.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 11.2312 29.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 10.2819 28.3233 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 2 0
1 12 1 0
3 19 2 0
4 14 2 0
5 16 1 0
5 17 1 0
6 11 1 0
7 16 1 0
8 19 1 0
9 10 1 0
9 17 2 0
9 18 1 0
11 15 2 0
11 19 1 0
12 13 2 0
12 14 1 0
13 15 1 0
14 17 1 0
16 18 2 0
M CHG 2 8 -1 19 1
M END
$$$$
RDKit 3D
35 40 0 0 0 0 0 0 0 0999 V2000
4.5554 13.0694 31.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 13.8914 27.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 12.5952 29.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 11.2099 30.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 12.6262 31.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 9.7055 29.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 10.0350 30.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1796 11.3354 28.1434 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2841 11.8816 28.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 9.8082 26.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 12.5658 30.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 12.6601 27.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 15.6253 30.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 12.6911 32.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 8.2344 28.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 8.9368 30.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 11.9617 27.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 13.3270 30.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5001 12.1562 30.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 11.5636 27.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 14.7300 26.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 12.1947 26.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 14.5017 25.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 13.0044 30.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4700 11.8240 26.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 13.1283 25.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 14.8064 30.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 8.4146 29.2985 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 12.1374 28.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 9.4406 27.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 10.3772 28.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 13.1710 30.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 12.8292 30.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2065 14.3108 29.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 15.2088 29.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
1 5 4 0
1 24 4 0
2 12 4 0
2 21 4 0
2 34 1 0
3 24 4 0
3 29 1 0
4 7 1 0
4 11 1 0
5 14 1 0
5 19 4 0
6 7 2 3
6 28 1 0
6 31 1 0
7 16 1 0
8 9 1 0
9 19 4 0
9 29 4 0
10 30 1 0
11 18 2 0
11 32 1 0
12 20 1 0
12 22 4 0
13 27 2 0
15 28 2 0
15 30 2 0
17 25 3 0
17 29 1 0
18 24 1 0
18 27 1 0
20 22 1 0
20 31 1 0
21 23 4 0
22 26 4 0
23 26 4 0
27 35 1 0
30 31 1 0
32 33 2 0
32 34 1 0
34 35 2 0
M END
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
6.9710 12.8248 31.1382 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 10.8844 29.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 10.1454 28.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 11.5558 28.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 8.6177 29.6716 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 14.1895 25.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 12.5164 28.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 13.4905 25.6658 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 13.2834 30.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 11.1438 28.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 12.0853 29.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 12.5301 30.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 13.0668 31.7341 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 11.8278 29.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 12.7038 27.2541 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 15.4323 25.5706 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 11.3555 27.9026 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 13.8567 24.6202 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 15.0007 27.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 14.7989 28.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 12.4060 30.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 13.9496 26.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 12.0434 30.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 11.3827 28.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 10.7443 27.2045 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 13.5252 29.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 9.5605 30.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 8.8138 28.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0
2 10 1 0
2 23 1 0
2 27 2 0
3 10 2 0
3 28 1 0
4 11 2 0
4 17 1 0
4 24 1 0
5 27 1 0
5 28 2 0
6 8 1 0
6 16 1 0
6 18 1 0
6 22 1 0
7 10 1 0
7 15 2 0
7 26 1 0
9 23 1 0
9 26 1 0
11 12 1 0
11 23 1 0
12 13 1 0
12 21 2 0
14 21 1 0
14 24 2 0
15 22 1 0
19 20 1 0
19 22 2 0
20 26 2 0
24 25 1 0
M END
$$$$
RDKit 3D
19 22 0 0 0 0 0 0 0 0999 V2000
1.8204 12.5257 29.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 9.7475 29.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5197 11.9040 29.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 8.9710 29.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 11.8106 28.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 11.2947 29.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 13.0108 30.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 11.0097 29.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 12.8497 28.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 11.6150 28.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 11.5702 26.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 12.8540 30.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 9.2891 30.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 11.7300 28.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 12.0543 29.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 10.2866 30.5656 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5317 12.5998 30.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 12.7938 30.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 10.9809 27.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0
1 7 1 0
1 14 1 0
2 4 1 0
2 8 2 0
2 13 1 0
3 10 1 0
3 17 2 0
5 8 1 0
5 9 1 0
5 11 1 0
6 8 1 0
6 14 1 0
6 16 1 0
7 12 1 0
10 15 1 0
10 19 2 0
12 15 1 0
12 18 2 0
13 16 2 0
14 15 2 0
17 18 1 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
0.4068 8.5193 29.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 9.4998 30.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2557 11.6859 28.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 11.4224 28.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 12.2435 30.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2585 12.2420 30.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 11.0881 27.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 11.6277 28.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 13.0147 29.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 9.1459 28.9181 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 12.5888 30.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 13.5716 28.4853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1175 11.4559 28.5275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 10.4844 29.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 12.7065 28.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 12.0767 30.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 12.4922 30.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 10.9101 27.1132 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 10.7587 29.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3900 12.5239 30.5713 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 10 2 0
2 19 2 0
3 4 2 0
3 6 1 0
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4 18 1 0
5 8 2 0
5 11 1 0
5 17 1 0
6 11 2 0
6 20 1 0
7 13 1 0
9 15 1 0
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10 14 1 0
12 15 2 0
13 14 1 0
13 15 1 0
14 19 1 0
16 17 1 0
16 19 1 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
4.5206 10.8241 27.3767 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 12.9266 31.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 10.2216 30.3641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 12.7180 28.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 11.6161 28.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 12.7103 27.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 11.8350 29.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 10.9296 28.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2842 11.9487 28.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 9.0672 30.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 11.3032 29.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 9.7197 29.2977 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3586 11.6212 27.8873 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 9.7410 30.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 11.5760 28.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 12.8097 31.9109 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 12.5084 30.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6907 12.6338 30.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
2 17 2 0
2 18 1 0
3 11 2 0
3 14 1 0
4 5 2 0
4 6 1 0
5 8 1 0
5 11 1 0
6 13 2 0
7 11 1 0
7 15 2 0
7 17 1 0
8 12 1 0
8 13 1 0
9 15 1 0
9 18 2 0
10 12 1 0
10 14 2 0
16 17 1 0
M END
$$$$
RDKit 3D
25 28 0 0 0 0 0 0 0 0999 V2000
7.3544 11.5496 30.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 11.6286 28.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 11.9898 29.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 13.2879 27.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0641 8.8937 29.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 12.6727 30.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7903 10.9650 27.5020 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 11.6073 28.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 9.9750 29.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 13.5588 31.4014 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 12.5950 29.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 10.8540 29.5774 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 10.3532 30.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 11.8872 29.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 12.0063 29.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 10.8886 26.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 11.9421 28.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7609 13.0177 31.7918 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.7775 12.9489 29.2342 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8460 12.9477 30.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 13.9160 28.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 12.5490 28.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 14.1323 28.8712 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 14 1 0
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2 7 1 0
2 17 4 0
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5 9 2 0
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11 17 4 0
11 20 1 0
11 22 4 0
12 13 1 0
12 15 1 0
15 20 4 0
15 24 4 0
16 21 1 0
20 25 4 0
23 24 4 0
23 25 4 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
1.8282 13.8295 28.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 11.2498 27.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1102 12.5556 30.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 12.9061 30.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 11.2201 29.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 12.8636 27.2828 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 11.6011 28.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3739 12.8265 30.3597 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 10.8858 28.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 11.6920 28.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4909 11.9307 29.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 10.1350 30.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 9.3184 30.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.8253 12.6466 30.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 11.9039 28.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 9.6842 29.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 10.9293 27.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 12.9578 28.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0
2 6 1 0
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3 4 2 0
3 8 1 0
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9 17 1 0
10 19 1 0
11 15 2 0
12 13 2 0
13 17 1 0
14 17 2 0
M END
$$$$
RDKit 3D
16 17 0 0 0 0 0 0 0 0999 V2000
0.3907 11.8044 29.6680 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 12.6722 30.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 12.8022 30.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 10.8761 27.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5341 11.4956 28.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1471 8.3881 29.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 12.2685 30.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 10.7357 29.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 11.3749 30.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 10.0633 30.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 9.5811 29.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6293 12.0491 29.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 12.1957 30.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 11.5750 28.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 13.2196 29.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7848 10.8969 27.3310 F 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
1 9 1 0
1 15 1 0
2 3 2 0
2 12 1 0
3 13 1 0
4 8 1 0
5 12 2 0
5 14 1 0
5 16 1 0
6 11 2 0
7 9 1 0
7 13 1 0
8 11 1 0
9 10 2 0
10 11 1 0
13 14 2 0
M END
$$$$
RDKit 3D
18 18 0 0 0 0 0 0 0 0999 V2000
-2.2034 13.9274 27.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 12.0547 27.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 11.7581 29.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 11.9915 29.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3305 13.0884 27.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7375 12.4480 30.4888 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4644 12.3119 30.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 9.1357 29.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 11.3519 26.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 12.7529 30.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 12.6076 30.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 11.0238 27.3185 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 11.1933 29.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 9.8639 30.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 11.5618 28.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 9.4290 31.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 11.9806 29.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 11.7084 28.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 3 0
2 5 1 0
2 9 2 0
2 17 1 0
3 4 1 0
3 13 1 0
4 11 2 0
4 15 1 0
6 7 1 0
7 10 2 0
7 18 1 0
8 14 2 0
10 11 1 0
12 15 1 0
13 14 1 0
13 17 1 0
14 16 1 0
15 18 2 0
M END
$$$$
RDKit 3D
28 32 0 0 0 0 0 0 0 0999 V2000
5.4643 10.9829 27.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 9.0471 30.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 11.5803 28.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 12.4162 30.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 8.5081 29.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 13.3765 28.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 10.2868 30.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 12.6733 30.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 13.6333 26.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 11.8774 29.2575 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 13.5293 29.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 14.5714 29.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9183 12.7043 30.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1388 12.8955 28.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 12.5005 27.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 13.9239 28.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 13.2398 31.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 11.6835 29.3390 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 13.2163 26.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4023 12.1188 30.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 11.8501 28.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 11.8203 29.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 12.5555 31.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 12.5017 27.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 9.3580 28.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 9.3990 29.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0900 10.6299 29.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 12.3935 29.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
2 5 1 0
2 7 2 0
3 10 1 0
3 21 2 0
4 10 1 0
4 13 1 0
4 23 2 0
5 26 1 0
6 16 1 0
6 24 1 0
7 27 1 0
8 11 1 0
8 28 1 0
9 15 1 0
9 16 1 0
9 19 1 0
10 18 1 0
11 12 2 0
11 14 1 0
13 17 1 0
13 28 2 0
14 15 1 0
14 16 1 0
14 22 1 0
18 20 2 0
19 24 1 0
20 23 1 0
21 28 1 0
22 27 2 3
25 26 2 0
26 27 1 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
1.8694 13.3650 31.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 11.5711 28.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5356 12.3536 30.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 10.5761 32.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 11.0531 26.7858 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 11.7715 28.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 12.7839 29.1445 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 11.6802 28.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 10.5868 29.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 9.3375 29.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 11.4917 27.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2184 11.2197 27.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 12.2052 29.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 9.9571 27.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 12.4400 30.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 11.2311 30.8083 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 12.1023 30.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 9.0509 28.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 12.0980 29.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0
2 7 1 0
2 9 2 0
2 12 1 0
3 13 2 0
3 19 1 0
4 16 1 0
5 11 1 0
6 11 2 0
6 13 1 0
7 15 1 0
8 11 1 0
8 19 1 0
9 10 1 0
9 16 1 0
10 18 2 0
12 14 2 0
13 15 1 0
14 18 1 0
15 16 1 0
17 19 1 0
M END
$$$$
RDKit 3D
21 22 0 0 0 0 0 0 0 0999 V2000
-0.4514 12.6855 26.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 12.7617 28.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0232 12.6179 30.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 11.8205 28.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 9.9864 28.8006 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 11.8331 28.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 12.3005 30.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 11.3671 29.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 13.6353 28.7854 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 10.5241 29.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8357 10.9399 27.3637 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 13.5129 28.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 9.6550 29.5889 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 10.1019 29.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8701 12.4007 29.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3038 11.6096 27.6864 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 11.7349 29.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 8.8370 28.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 12.2566 28.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 11.4911 28.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 10.6951 29.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 4 1 0
2 9 1 0
3 7 2 0
3 15 1 0
4 10 2 0
4 19 1 0
5 10 1 0
5 18 1 0
5 21 2 0
6 15 2 0
6 16 1 0
6 20 1 0
7 17 1 0
8 14 1 0
8 17 1 0
8 19 2 0
10 13 1 0
11 20 1 0
12 19 1 0
13 14 2 0
17 20 2 0
M CHG 2 5 1 18 -1
M END
$$$$
RDKit 3D
18 19 0 0 0 0 0 0 0 0999 V2000
3.6340 11.7346 29.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 9.9534 29.6705 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 11.0247 29.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 11.3254 29.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5857 10.8688 27.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 11.6486 28.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 9.9847 30.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 11.7336 28.2428 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 12.4021 30.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 9.4187 30.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 13.2174 28.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 11.0758 26.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 11.4358 28.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 12.4942 30.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 11.6480 28.2167 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6198 13.0916 30.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 11.1268 29.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 11.8951 28.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0
1 13 1 0
1 17 1 0
2 3 2 0
2 10 1 0
3 6 1 0
3 15 1 0
4 15 2 0
5 13 1 0
6 17 2 0
7 10 2 0
7 17 1 0
8 18 1 0
9 14 1 0
11 15 1 0
12 15 2 0
13 18 2 0
14 16 1 0
14 18 1 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
3.6101 12.0857 30.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 12.2774 30.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 9.5948 27.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 12.5025 32.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 11.5114 28.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 12.2052 30.8129 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 11.8534 29.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 11.6466 27.7453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 11.0634 26.6534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 11.8345 30.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 10.5784 29.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 11.5304 28.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 10.5349 28.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0223 12.0809 30.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3118 12.2374 30.7461 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 11.6939 28.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 11.6924 29.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
1 17 1 0
2 14 1 0
3 13 2 0
4 6 1 0
5 9 1 0
5 16 1 0
5 17 2 0
6 7 1 0
7 10 1 0
7 12 2 0
8 13 1 0
10 11 1 0
11 13 1 0
12 17 1 0
14 15 1 0
14 16 2 0
M END
$$$$
RDKit 3D
26 28 0 0 0 0 0 0 0 0999 V2000
1.6353 10.4605 31.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 9.7353 28.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 11.9330 29.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 10.8358 28.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 11.2247 29.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 12.5313 29.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8607 12.7793 30.7794 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 11.6660 28.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 11.7339 28.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 13.2900 30.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 10.3869 30.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 12.9677 28.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 12.6597 30.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 13.0280 29.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 13.3921 28.5488 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 11.4874 28.9428 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3534 11.4661 27.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 13.6881 27.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 8.5556 29.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9405 11.0621 27.2838 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 12.6674 26.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 10.8826 27.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 13.3137 30.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 9.5239 28.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 12.2389 28.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 11.7072 28.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0
2 22 1 0
2 24 1 0
3 9 4 0
3 13 4 0
3 16 1 0
4 5 2 0
4 24 1 0
4 26 1 0
5 6 1 0
5 11 1 0
6 14 1 0
6 15 2 0
7 13 1 0
8 17 1 0
9 20 1 0
9 25 4 0
10 13 4 0
10 23 4 0
12 15 1 0
12 26 1 0
14 23 4 0
14 25 4 0
17 21 1 0
17 22 1 0
18 21 1 0
19 24 2 0
22 26 2 0
M END
$$$$
RDKit 3D
20 22 0 0 0 0 0 0 0 0999 V2000
0.6608 10.9273 29.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 13.4472 30.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5634 11.5067 29.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 11.5888 28.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 13.0752 28.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 13.8910 27.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 11.7008 28.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 13.0938 30.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 13.6525 28.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 12.2200 28.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4789 12.4687 30.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 8.5829 29.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 10.7709 30.9516 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 9.5801 28.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6098 11.6748 29.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 10.9586 27.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 12.9653 30.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 10.8793 27.4725 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 12.8750 29.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 9.6168 27.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0
1 7 1 0
1 14 1 0
2 17 1 0
2 19 1 0
3 13 1 0
3 19 1 0
4 10 2 0
4 15 1 0
4 18 1 0
5 6 1 0
5 7 1 0
5 9 2 0
7 16 1 0
8 11 1 0
8 17 2 0
9 19 1 0
10 17 1 0
11 15 2 0
12 14 2 0
14 20 1 0
16 20 2 0
M END
$$$$
RDKit 3D
18 20 0 0 0 0 0 0 0 0999 V2000
2.9363 11.4520 29.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 10.4680 28.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 12.5119 29.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 9.6150 29.9460 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 10.8412 29.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 12.2749 30.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 11.6985 28.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 12.7140 28.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7993 10.6156 27.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 11.7305 27.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 11.3230 28.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 12.9657 28.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 11.3536 27.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 13.0296 30.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 10.3420 28.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 9.2734 29.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 12.8090 30.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9234 11.1560 28.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 6 1 0
1 18 2 0
2 10 1 0
2 15 1 0
3 7 2 0
3 14 1 0
3 17 1 0
4 5 1 0
4 16 2 0
5 11 2 0
6 17 2 0
7 13 1 0
7 18 1 0
8 11 1 0
8 12 1 0
9 13 1 0
10 12 1 0
11 15 1 0
15 16 1 0
M END
$$$$
RDKit 3D
17 17 0 0 0 0 0 0 0 0999 V2000
0.4489 11.0987 30.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 13.0231 29.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 12.0609 29.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8479 12.5841 30.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8148 11.1855 28.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 11.7937 29.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 10.5841 29.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 12.2562 29.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6329 13.1798 30.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 10.8242 31.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 9.1544 27.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 8.4803 29.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2491 11.2463 27.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2308 9.4123 28.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 12.5250 30.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2398 13.0201 30.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 11.5856 29.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
1 7 1 0
1 10 2 0
2 3 1 0
3 8 1 0
4 15 1 0
5 6 1 0
5 13 1 0
6 15 2 0
6 17 1 0
7 14 1 0
8 16 1 0
8 17 2 0
9 15 1 0
9 16 2 0
11 14 1 0
12 14 2 0
M END
$$$$
RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
1.4805 12.4404 30.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 11.4527 28.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 9.9158 30.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3850 12.4194 30.2849 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 9.0298 29.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 13.8483 26.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 9.7852 29.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 10.8462 26.9522 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 11.1156 29.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 13.4007 28.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9925 11.6212 28.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 9.3296 28.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 12.0618 28.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 12.1727 26.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 12.5164 30.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 12.8971 30.7737 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 11.2449 30.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 10.2414 27.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 13.2972 31.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0675 9.7113 31.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 12.6962 30.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 12.2553 29.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 11.1618 27.9672 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 11.6296 27.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 14.2971 27.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 12.9686 31.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 12.5473 26.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 11.8750 28.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0
1 17 1 0
1 26 2 0
2 8 1 0
2 11 4 0
2 28 4 0
3 5 1 0
3 17 1 0
3 20 2 0
4 22 1 0
5 7 1 0
6 25 4 0
6 27 4 0
7 9 1 0
7 12 2 0
9 13 2 0
9 17 1 0
10 13 4 0
10 25 4 0
11 22 4 0
11 23 1 0
12 18 1 0
13 24 4 0
14 27 1 0
15 16 1 0
15 21 4 0
15 28 4 0
18 24 1 0
19 21 1 0
21 22 4 0
24 27 4 0
M END
$$$$
RDKit 3D
28 32 0 0 0 0 0 0 0 0999 V2000
0.6708 9.2899 29.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 10.6110 29.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 13.1371 31.5281 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 10.8090 27.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 12.0800 29.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7797 12.5606 30.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 11.4172 28.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 9.9630 30.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 8.7347 29.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 12.9727 32.0446 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 12.5112 26.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 10.9828 27.4106 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2236 13.2003 27.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0602 12.4790 30.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7553 12.4902 28.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 11.4709 28.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 11.5701 27.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1098 11.8297 30.3946 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 11.4595 27.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4709 11.3848 28.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 8.8718 30.5076 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8880 11.9041 30.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 10.9573 29.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 12.7903 28.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 14.4440 28.3150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 12.2116 30.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 12.0787 29.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 9.5412 28.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 9 1 0
1 21 1 0
2 7 1 0
2 23 1 0
3 6 1 0
4 7 1 0
4 17 1 0
4 28 1 0
5 23 1 0
5 24 1 0
5 27 1 0
6 14 2 0
6 27 1 0
7 15 1 0
7 26 1 0
8 21 1 0
8 23 2 0
9 28 2 0
10 14 1 0
11 13 1 0
11 17 1 0
12 16 1 0
13 15 1 0
14 22 1 0
15 24 2 0
16 20 1 0
16 27 2 0
17 19 2 0
18 22 1 0
20 22 2 0
24 25 1 0
M END
$$$$
RDKit 3D
19 21 0 0 0 0 0 0 0 0999 V2000
0.9623 13.6561 28.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 11.2827 27.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 9.2253 29.5121 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 10.6512 26.7636 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 12.1191 29.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0444 11.6929 28.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1456 12.7178 30.2071 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 9.5950 28.4605 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 11.7064 27.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 11.4583 28.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 10.8000 30.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 12.1131 30.3068 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 10.9198 28.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 12.5634 30.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 11.3812 29.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 10.2831 29.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 12.3387 29.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 12.5530 29.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 13.1515 31.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0
2 4 1 0
2 6 2 0
2 10 1 0
3 8 2 0
3 16 1 0
5 10 2 0
5 12 1 0
5 14 1 0
6 17 1 0
7 17 1 0
8 13 1 0
9 13 1 0
11 12 1 0
11 16 1 0
12 18 1 0
13 15 2 0
14 17 2 0
14 19 1 0
15 16 1 0
15 18 1 0
M END
$$$$
RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
5.4630 11.8480 28.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 12.1654 28.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 11.0365 29.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 12.2747 30.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 8.8141 29.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 11.4787 26.6805 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 12.6082 30.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 12.2128 30.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 9.1130 29.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 12.7492 29.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 9.7772 30.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 13.2259 29.6223 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6952 12.5541 29.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 11.8933 28.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 10.3837 28.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 11.3829 29.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 12.3163 30.7256 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 6 1 0
1 14 1 0
2 13 1 0
3 8 1 0
3 11 1 0
3 16 1 0
4 7 1 0
4 14 2 0
4 17 1 0
5 9 1 0
5 11 2 0
7 13 2 0
8 12 2 0
8 17 1 0
9 15 2 0
10 12 1 0
10 16 2 0
15 16 1 0
M END
$$$$
RDKit 3D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.1019 8.9090 29.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 13.0179 30.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 12.4018 29.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 12.2448 29.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 9.0773 27.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 13.7235 31.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 11.2081 29.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 11.6640 28.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 12.3180 29.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 11.3391 27.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 12.9487 30.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 9.9303 29.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 13.5024 31.7337 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9588 12.4995 29.9509 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 10.2231 27.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 11.7223 28.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5375 11.0544 27.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0
1 12 1 0
2 3 2 0
2 6 1 0
2 11 1 0
3 14 1 0
3 16 1 0
4 8 1 0
4 9 1 0
4 11 2 0
5 15 1 0
7 9 1 0
7 10 1 0
7 12 2 0
8 16 2 0
10 15 2 0
11 13 1 0
16 17 1 0
M END
$$$$
RDKit 3D
20 21 0 0 0 0 0 0 0 0999 V2000
-0.2323 13.3252 29.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 13.2588 30.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 12.7039 30.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8526 11.1351 28.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 10.9818 29.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 12.4165 28.5122 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 11.3415 29.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 9.6344 29.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8450 11.4820 28.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5939 11.4062 27.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 10.0782 29.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 11.8359 29.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 11.2463 29.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 11.7097 30.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 12.8103 30.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 9.1587 30.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1242 12.3716 27.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 9.5756 27.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 13.2628 31.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 9.7401 30.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
2 15 1 0
3 14 2 0
3 19 1 0
4 9 1 0
5 13 1 0
5 14 1 0
5 20 2 0
6 13 1 0
6 17 1 0
7 12 2 0
7 14 1 0
8 11 1 0
8 18 1 0
9 10 2 0
9 12 1 0
11 13 2 0
11 16 1 0
12 15 1 0
15 19 2 0
16 20 1 0
M CHG 4 4 -1 6 1 9 1 17 -1
M END
$$$$
RDKit 3D
23 25 0 0 0 0 0 0 0 0999 V2000
7.0402 13.0641 30.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 12.2776 28.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 12.9200 30.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 11.9032 27.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 11.7839 29.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 13.7299 31.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 10.7046 27.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 12.7596 26.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 9.5472 30.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9406 12.5630 30.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 12.5437 29.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 11.5100 28.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 10.0784 28.6202 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 11.3079 27.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 10.4272 29.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 11.3140 28.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 9.2593 28.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 12.3270 29.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 13.4063 27.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8133 13.4459 30.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 11.7615 28.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 14.1433 31.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 12.6452 29.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
2 5 1 0
2 14 1 0
2 19 2 0
3 6 2 0
3 10 1 0
3 18 1 0
4 8 1 0
4 14 1 0
4 23 1 0
5 11 1 0
5 15 1 0
6 22 1 0
7 16 2 0
9 15 2 0
10 21 2 0
11 18 2 0
11 20 1 0
12 16 1 0
12 18 1 0
13 14 1 0
13 15 1 0
13 17 1 0
16 21 1 0
20 22 2 0
M END
$$$$
RDKit 3D
17 19 0 0 0 0 0 0 0 0999 V2000
1.0129 11.2980 29.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 11.0225 29.8491 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 12.1047 29.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8116 12.6930 30.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 12.8884 31.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 9.9303 30.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 13.2505 30.5360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 10.8449 26.6194 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 10.3705 29.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 11.8010 29.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 12.3856 31.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 11.4586 27.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 10.4331 28.5300 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 11.6278 28.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4539 12.3783 27.8745 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 11.1820 27.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 9.5055 30.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 9 2 0
1 15 1 0
2 6 1 0
2 10 1 0
3 4 2 0
3 14 1 0
4 5 1 0
4 7 1 0
5 11 2 0
6 17 2 0
8 16 3 0
9 13 1 0
9 17 1 0
10 11 1 0
10 14 2 0
12 13 2 0
12 15 1 0
14 16 1 0
M END
$$$$
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