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goll/fix_coord.sh

Last active November 13, 2024 11:26
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Raw
fix_coord.sh
#!/bin/bash
src=$1
dest=$2
awk '
NR == FNR {
if (NF >= 9) {
data[$2] = $3 FS $4 FS $5
}
next
}
{
if ($2 in data) {
n = split($0, columns, " ")
if (columns[2] in data) {
split(data[columns[2]], replacement, " ")
for (i = 1; i <= 3; i++) {
$(i+2) = sprintf("%.6f", replacement[i])
}
printf "%3s %4s %11s %12s %12s %-2s %4s %-4s %9s %s\n", $1,$2,$3,$4,$4,$6,$7,$8,$9,$10
}
} else {
print $0
}
}
' "$src" "$dest" > $3
Raw
output.mol2
@<TRIPOS>MOLECULE
HEM-O2
75 82 1 0 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 NC -2.448900 18.773100 18.773100 nc 1 HEM 0.0085 ****
2 C1C -3.674500 19.196200 19.196200 cc 1 HEM -0.0242 ****
3 C4C -2.364800 17.444800 17.444800 cc 1 HEM -0.0797 ****
4 C2C -4.405100 18.098100 18.098100 cc 1 HEM -0.0048 ****
5 C3C -3.586300 16.983700 16.983700 cc 1 HEM -0.0207 ****
6 CHD -1.276100 16.633700 16.633700 cg 1 HEM -0.0393 ****
7 HHD -1.339100 15.585400 15.585400 ha 1 HEM 0.1365 ****
8 C1D -0.130100 17.025300 17.025300 cd 1 HEM -0.6675 ****
9 ND 0.135700 18.288100 18.288100 nd 1 HEM 0.6749 ****
10 C4D 1.342700 18.208700 18.208700 cd 1 HEM -0.3598 ****
11 C3D 1.848700 16.827900 16.827900 cd 1 HEM -0.0680 ****
12 C2D 0.940600 16.115500 16.115500 cd 1 HEM 0.2967 ****
13 CHA 2.033900 19.303100 19.303100 cg 1 HEM -0.1512 ****
14 HHA 2.976900 19.107000 19.107000 ha 1 HEM 0.1882 ****
15 C1A 1.624400 20.632800 20.632800 cc 1 HEM 0.1108 ****
16 C2A 2.442200 21.786500 21.786500 cc 1 HEM -0.0389 ****
17 C4A 0.416900 22.414300 22.414300 cc 1 HEM -0.0887 ****
18 NA 0.416600 21.045600 21.045600 nc 1 HEM 0.0066 ****
19 C3A 1.674000 22.888600 22.888600 cc 1 HEM 0.0866 ****
20 CHB -0.630300 23.248300 23.248300 cg 1 HEM -0.0639 ****
21 HHB -0.485700 24.307700 24.307700 ha 1 HEM 0.1578 ****
22 C1B -1.847600 22.855400 22.855400 cd 1 HEM -0.5488 ****
23 C2B -2.923000 23.759000 23.759000 cd 1 HEM 0.2565 ****
24 NB -2.183000 21.567000 21.567000 nd 1 HEM 0.4268 ****
25 C4B -3.438300 21.607100 21.607100 cd 1 HEM -0.3623 ****
26 CHC -4.142500 20.507300 20.507300 cg 1 HEM -0.0945 ****
27 HHC -5.148400 20.684400 20.684400 ha 1 HEM 0.0889 ****
28 FE -1.011200 19.925200 19.925200 fe 1 HEM 0.0289 ****
29 C3B -3.939100 22.979000 22.979000 cd 1 HEM 0.0002 ****
30 CAB -5.233100 23.372000 23.372000 cc 1 HEM -0.0416 ****
31 HAB -5.697700 22.643100 22.643100 ha 1 HEM 0.1493 ****
32 CBB -5.927400 24.508200 24.508200 cd 1 HEM -0.5355 ****
33 HBB1 -5.587400 25.288100 25.288100 ha 1 HEM 0.1507 ****
34 HBB2 -6.887100 24.669900 24.669900 ha 1 HEM 0.1507 ****
35 CAC -3.807700 15.623800 15.623800 cd 1 HEM -0.0502 ****
36 HAC -2.904100 15.020500 15.020500 ha 1 HEM 0.1052 ****
37 CBC -4.967300 15.015400 15.015400 cc 1 HEM -0.4570 ****
38 HBC1 -5.934800 15.497800 15.497800 ha 1 HEM 0.1339 ****
39 HBC2 -4.971400 13.983400 13.983400 ha 1 HEM 0.1339 ****
40 CMB -2.893200 25.249400 25.249400 c3 1 HEM -0.0174 ****
41 HMB1 -3.375800 25.583500 25.583500 hc 1 HEM -0.0011 ****
42 HMB2 -3.420800 25.739900 25.739900 hc 1 HEM -0.0011 ****
43 HMB3 -1.866100 25.630900 25.630900 hc 1 HEM -0.0011 ****
44 CMC -5.758400 18.187600 18.187600 c3 1 HEM -0.0443 ****
45 HMC1 -6.565400 17.863800 17.863800 hc 1 HEM 0.0131 ****
46 HMC2 -5.814200 17.547700 17.547700 hc 1 HEM 0.0131 ****
47 HMC3 -5.989100 19.212100 19.212100 hc 1 HEM 0.0131 ****
48 CMD 0.997400 14.665300 14.665300 c3 1 HEM -0.1829 ****
49 HMD1 0.686700 14.514200 14.514200 hc 1 HEM 0.0423 ****
50 HMD2 0.344400 14.041000 14.041000 hc 1 HEM 0.0423 ****
51 HMD3 2.013400 14.275100 14.275100 hc 1 HEM 0.0423 ****
52 CMA 2.050500 24.331300 24.331300 c3 1 HEM -0.2974 ****
53 HMA1 1.617700 24.769600 24.769600 hc 1 HEM 0.0718 ****
54 HMA2 1.711400 24.940800 24.940800 hc 1 HEM 0.0718 ****
55 HMA3 3.136600 24.439300 24.439300 hc 1 HEM 0.0718 ****
56 CAA 3.854100 21.822300 21.822300 c3 1 HEM -0.0114 ****
57 HAA1 4.481400 22.448600 22.448600 hc 1 HEM 0.0130 ****
58 HAA2 4.311400 20.827300 20.827300 hc 1 HEM 0.0130 ****
59 CAD 3.062300 16.268800 16.268800 c3 1 HEM -0.0121 ****
60 HAD1 3.634800 17.072900 17.072900 hc 1 HEM 0.0377 ****
61 HAD2 3.747900 15.790400 15.790400 hc 1 HEM 0.0377 ****
62 CBA 4.008900 22.357100 22.357100 c3 1 HEM -0.0190 ****
63 HBA1 3.528600 23.342000 23.342000 h1 1 HEM -0.0173 ****
64 HBA2 3.485100 21.700500 21.700500 h1 1 HEM -0.0173 ****
65 CBD 2.702200 15.222900 15.222900 c3 1 HEM -0.0377 ****
66 HBD1 1.957200 15.644100 15.644100 h1 1 HEM -0.0310 ****
67 HBD2 2.229900 14.353800 14.353800 h1 1 HEM -0.0310 ****
68 CGD 3.934600 14.692500 14.692500 c 1 HEM 0.6362 ****
69 CGA 5.509200 22.510900 22.510900 c 1 HEM 0.6583 ****
70 O1A 5.645800 22.728600 22.728600 o 1 HEM -0.7168 ****
71 O2A 3.750900 14.544300 14.544300 o 1 HEM -0.7192 ****
72 O1D 6.382500 22.455500 22.455500 o 1 HEM -0.7168 ****
73 O2D 4.952500 14.419400 14.419400 o 1 HEM -0.7192 ****
74 O1 -0.213900 20.098000 20.098000 oa 1 HEM -0.1174 ****
75 O2 0.049500 21.283900 21.283900 ob 1 HEM -0.1946 ****
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 28 1
4 2 4 1
5 2 26 1
6 3 5 1
7 3 6 1
8 4 5 1
9 4 44 1
10 5 35 1
11 6 7 1
12 6 8 1
13 8 9 1
14 8 12 1
15 9 10 1
16 9 28 1
17 10 11 1
18 10 13 1
19 11 12 1
20 11 59 1
21 12 48 1
22 13 14 1
23 13 15 1
24 15 16 1
25 15 18 1
26 16 19 1
27 16 56 1
28 17 18 1
29 17 19 1
30 17 20 1
31 18 28 1
32 19 52 1
33 20 21 1
34 20 22 1
35 22 23 1
36 22 24 1
37 23 29 1
38 23 40 1
39 24 25 1
40 24 28 1
41 25 26 1
42 25 29 1
43 26 27 1
44 28 74 1
45 29 30 1
46 30 31 1
47 30 32 1
48 32 33 1
49 32 34 1
50 35 36 1
51 35 37 1
52 37 38 1
53 37 39 1
54 40 41 1
55 40 42 1
56 40 43 1
57 44 45 1
58 44 46 1
59 44 47 1
60 48 49 1
61 48 50 1
62 48 51 1
63 52 53 1
64 52 54 1
65 52 55 1
66 56 57 1
67 56 58 1
68 56 62 1
69 59 60 1
70 59 61 1
71 59 65 1
72 62 63 1
73 62 64 1
74 62 69 1
75 65 66 1
76 65 67 1
77 65 68 1
78 68 71 1
79 68 73 1
80 69 70 1
81 69 72 1
82 74 75 1
@<TRIPOS>SUBSTRUCTURE
1 HEM 1 **** 0 **** ****
Raw
right.mol2
@<TRIPOS>MOLECULE
HEM-O2
75 82 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 NC -2.4489 18.7731 27.7913 Du 1 HEM 0.0085
2 C1C -3.6745 19.1962 28.2466 Du 1 HEM -0.0242
3 C4C -2.3648 17.4448 28.0758 Du 1 HEM -0.0797
4 C2C -4.4051 18.0981 28.8288 Du 1 HEM -0.0048
5 C3C -3.5863 16.9837 28.7255 Du 1 HEM -0.0207
6 CHD -1.2761 16.6337 27.7630 Du 1 HEM -0.0393
7 HHD -1.3391 15.5854 28.0316 Du 1 HEM 0.1365
8 C1D -0.1301 17.0253 27.0853 Du 1 HEM -0.6675
9 ND 0.1357 18.2881 26.6219 Du 1 HEM 0.6749
10 C4D 1.3427 18.2087 25.9768 Du 1 HEM -0.3598
11 C3D 1.8487 16.8279 25.9894 Du 1 HEM -0.0680
12 C2D 0.9406 16.1155 26.7291 Du 1 HEM 0.2967
13 CHA 2.0339 19.3031 25.4625 Du 1 HEM -0.1512
14 HHA 2.9769 19.1070 24.9679 Du 1 HEM 0.1882
15 C1A 1.6244 20.6328 25.5440 Du 1 HEM 0.1108
16 C2A 2.4422 21.7865 25.1429 Du 1 HEM -0.0389
17 C4A 0.4169 22.4143 25.9588 Du 1 HEM -0.0887
18 NA 0.4166 21.0456 26.0455 Du 1 HEM 0.0066
19 C3A 1.6740 22.8886 25.4212 Du 1 HEM 0.0866
20 CHB -0.6303 23.2483 26.3159 Du 1 HEM -0.0639
21 HHB -0.4857 24.3077 26.1345 Du 1 HEM 0.1578
22 C1B -1.8476 22.8554 26.8663 Du 1 HEM -0.5488
23 C2B -2.9230 23.7590 27.1987 Du 1 HEM 0.2565
24 NB -2.1830 21.5670 27.1772 Du 1 HEM 0.4268
25 C4B -3.4383 21.6071 27.7081 Du 1 HEM -0.3623
26 CHC -4.1425 20.5073 28.1867 Du 1 HEM -0.0945
27 HHC -5.1484 20.6844 28.5515 Du 1 HEM 0.0889
28 FE -1.0112 19.9252 26.8878 Du 1 HEM 0.0289
29 C3B -3.9391 22.9790 27.7226 Du 1 HEM 0.0002
30 CAB -5.2331 23.3720 28.2487 Du 1 HEM -0.0416
31 HAB -5.6977 22.6431 28.9137 Du 1 HEM 0.1493
32 CBB -5.9274 24.5082 28.0308 Du 1 HEM -0.5355
33 HBB1 -5.5874 25.2881 27.3569 Du 1 HEM 0.1507
34 HBB2 -6.8871 24.6699 28.5157 Du 1 HEM 0.1507
35 CAC -3.8077 15.6238 29.1817 Du 1 HEM -0.0502
36 HAC -2.9041 15.0205 29.2736 Du 1 HEM 0.1052
37 CBC -4.9673 15.0154 29.5047 Du 1 HEM -0.4570
38 HBC1 -5.9348 15.4978 29.4117 Du 1 HEM 0.1339
39 HBC2 -4.9714 13.9834 29.8494 Du 1 HEM 0.1339
40 CMB -2.8932 25.2494 27.0420 Du 1 HEM -0.0174
41 HMB1 -3.3758 25.5835 26.1114 Du 1 HEM -0.0011
42 HMB2 -3.4208 25.7399 27.8692 Du 1 HEM -0.0011
43 HMB3 -1.8661 25.6309 27.0263 Du 1 HEM -0.0011
44 CMC -5.7584 18.1876 29.4676 Du 1 HEM -0.0443
45 HMC1 -6.5654 17.8638 28.7926 Du 1 HEM 0.0131
46 HMC2 -5.8142 17.5477 30.3582 Du 1 HEM 0.0131
47 HMC3 -5.9891 19.2121 29.7783 Du 1 HEM 0.0131
48 CMD 0.9974 14.6653 27.1124 Du 1 HEM -0.1829
49 HMD1 0.6867 14.5142 28.1560 Du 1 HEM 0.0423
50 HMD2 0.3444 14.0410 26.4856 Du 1 HEM 0.0423
51 HMD3 2.0134 14.2751 27.0067 Du 1 HEM 0.0423
52 CMA 2.0505 24.3313 25.2494 Du 1 HEM -0.2974
53 HMA1 1.6177 24.7696 24.3381 Du 1 HEM 0.0718
54 HMA2 1.7114 24.9408 26.0980 Du 1 HEM 0.0718
55 HMA3 3.1366 24.4393 25.1719 Du 1 HEM 0.0718
56 CAA 3.8541 21.8223 24.6202 Du 1 HEM -0.0114
57 HAA1 4.4814 22.4486 25.2681 Du 1 HEM 0.0130
58 HAA2 4.3114 20.8273 24.6671 Du 1 HEM 0.0130
59 CAD 3.0623 16.2688 25.2945 Du 1 HEM -0.0121
60 HAD1 3.6348 17.0729 24.8205 Du 1 HEM 0.0377
61 HAD2 3.7479 15.7904 26.0072 Du 1 HEM 0.0377
62 CBA 4.0089 22.3571 23.1805 Du 1 HEM -0.0190
63 HBA1 3.5286 23.3420 23.0846 Du 1 HEM -0.0173
64 HBA2 3.4851 21.7005 22.4737 Du 1 HEM -0.0173
65 CBD 2.7022 15.2229 24.2132 Du 1 HEM -0.0377
66 HBD1 1.9572 15.6441 23.5327 Du 1 HEM -0.0310
67 HBD2 2.2299 14.3538 24.6939 Du 1 HEM -0.0310
68 CGD 3.9346 14.6925 23.4011 Du 1 HEM 0.6362
69 CGA 5.5092 22.5109 22.7090 Du 1 HEM 0.6583
70 O1A 5.6458 22.7286 21.4791 Du 1 HEM -0.7168
71 O2A 3.7509 14.5443 22.1612 Du 1 HEM -0.7192
72 O1D 6.3825 22.4555 23.6149 Du 1 HEM -0.7168
73 O2D 4.9525 14.4194 24.0852 Du 1 HEM -0.7192
74 O1 -0.2139 20.0980 28.6235 Du 1 HEM -0.1174
75 O2 0.0495 21.2839 29.0631 Du 1 HEM -0.1946
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 28 1
4 2 4 1
5 2 26 1
6 3 5 1
7 3 6 1
8 4 5 1
9 4 44 1
10 5 35 1
11 6 7 1
12 6 8 1
13 8 9 1
14 8 12 1
15 9 10 1
16 9 28 1
17 10 11 1
18 10 13 1
19 11 12 1
20 11 59 1
21 12 48 1
22 13 14 1
23 13 15 1
24 15 16 1
25 15 18 1
26 16 19 1
27 16 56 1
28 17 18 1
29 17 19 1
30 17 20 1
31 18 28 1
32 19 52 1
33 20 21 1
34 20 22 1
35 22 23 1
36 22 24 1
37 23 29 1
38 23 40 1
39 24 25 1
40 24 28 1
41 25 26 1
42 25 29 1
43 26 27 1
44 28 74 1
45 29 30 1
46 30 31 1
47 30 32 1
48 32 33 1
49 32 34 1
50 35 36 1
51 35 37 1
52 37 38 1
53 37 39 1
54 40 41 1
55 40 42 1
56 40 43 1
57 44 45 1
58 44 46 1
59 44 47 1
60 48 49 1
61 48 50 1
62 48 51 1
63 52 53 1
64 52 54 1
65 52 55 1
66 56 57 1
67 56 58 1
68 56 62 1
69 59 60 1
70 59 61 1
71 59 65 1
72 62 63 1
73 62 64 1
74 62 69 1
75 65 66 1
76 65 67 1
77 65 68 1
78 68 71 1
79 68 73 1
80 69 70 1
81 69 72 1
82 74 75 1
@<TRIPOS>SUBSTRUCTURE
1 HEM 1 GROUP 0 **** 0 ROOT
Raw
wrong.mol2
@<TRIPOS>MOLECULE
HEM-O2
75 82 1 0 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 NC 0.029000 0.030000 -0.006000 nc 1 HEM 0.0085 ****
2 C1C 0.022000 -0.047000 1.366000 cc 1 HEM -0.0242 ****
3 C4C 1.335000 0.041000 -0.389000 cc 1 HEM -0.0797 ****
4 C2C 1.369000 -0.102000 1.877000 cc 1 HEM -0.0048 ****
5 C3C 2.209000 -0.048000 0.775000 cc 1 HEM -0.0207 ****
6 CHD 1.774000 0.099000 -1.710000 cg 1 HEM -0.0393 ****
7 HHD 2.844000 0.087000 -1.883000 ha 1 HEM 0.1365 ****
8 C1D 0.970000 0.115000 -2.841000 cd 1 HEM -0.6675 ****
9 ND -0.401000 0.095000 -2.851000 nd 1 HEM 0.6749 ****
10 C4D -0.770000 0.070000 -4.171000 cd 1 HEM -0.3598 ****
11 C3D 0.415000 0.027000 -5.041000 cd 1 HEM -0.0680 ****
12 C2D 1.490000 0.107000 -4.194000 cd 1 HEM 0.2967 ****
13 CHA -2.084000 0.165000 -4.623000 cg 1 HEM -0.1512 ****
14 HHA -2.245000 0.126000 -5.693000 ha 1 HEM 0.1882 ****
15 C1A -3.210000 0.323000 -3.817000 cc 1 HEM 0.1108 ****
16 C2A -4.567000 0.586000 -4.317000 cc 1 HEM -0.0389 ****
17 C4A -4.492000 0.499000 -2.048000 cc 1 HEM -0.0887 ****
18 NA -3.196000 0.292000 -2.446000 nc 1 HEM 0.0066 ****
19 C3A -5.349000 0.704000 -3.196000 cc 1 HEM 0.0866 ****
20 CHB -4.946000 0.503000 -0.739000 cg 1 HEM -0.0639 ****
21 HHB -6.014000 0.630000 -0.600000 ha 1 HEM 0.1578 ****
22 C1B -4.168000 0.344000 0.405000 cd 1 HEM -0.5488 ****
23 C2B -4.689000 0.328000 1.751000 cd 1 HEM 0.2565 ****
24 NB -2.809000 0.195000 0.409000 nd 1 HEM 0.4268 ****
25 C4B -2.431000 0.091000 1.715000 cd 1 HEM -0.3623 ****
26 CHC -1.121000 -0.042000 2.163000 cg 1 HEM -0.0945 ****
27 HHC -0.972000 -0.148000 3.232000 ha 1 HEM 0.0889 ****
28 FE -1.609000 0.140000 -1.237000 fe 1 HEM 0.0289 ****
29 C3B -3.600000 0.158000 2.588000 cd 1 HEM 0.0002 ****
30 CAB -3.543000 0.105000 4.037000 cc 1 HEM -0.0416 ****
31 HAB -2.563000 0.319000 4.465000 ha 1 HEM 0.1493 ****
32 CBB -4.531000 -0.166000 4.915000 cd 1 HEM -0.5355 ****
33 HBB1 -5.537000 -0.434000 4.608000 ha 1 HEM 0.1507 ****
34 HBB2 -4.338000 -0.150000 5.985000 ha 1 HEM 0.1507 ****
35 CAC 3.659000 -0.034000 0.713000 cd 1 HEM -0.0502 ****
36 HAC 4.072000 0.333000 -0.227000 ha 1 HEM 0.1052 ****
37 CBC 4.552000 -0.408000 1.652000 cc 1 HEM -0.4570 ****
38 HBC1 4.263000 -0.830000 2.609000 ha 1 HEM 0.1339 ****
39 HBC2 5.620000 -0.324000 1.462000 ha 1 HEM 0.1339 ****
40 CMB -6.126000 0.513000 2.135000 c3 1 HEM -0.0174 ****
41 HMB1 -6.642000 -0.444000 2.304000 hc 1 HEM -0.0011 ****
42 HMB2 -6.211000 1.090000 3.064000 hc 1 HEM -0.0011 ****
43 HMB3 -6.684000 1.046000 1.357000 hc 1 HEM -0.0011 ****
44 CMC 1.755000 -0.147000 3.325000 c3 1 HEM -0.0443 ****
45 HMC1 1.994000 -1.166000 3.666000 hc 1 HEM 0.0131 ****
46 HMC2 2.646000 0.467000 3.512000 hc 1 HEM 0.0131 ****
47 HMC3 0.951000 0.228000 3.967000 hc 1 HEM 0.0131 ****
48 CMD 2.946000 0.166000 -4.554000 c3 1 HEM -0.1829 ****
49 HMD1 3.483000 0.897000 -3.933000 hc 1 HEM 0.0423 ****
50 HMD2 3.449000 -0.803000 -4.423000 hc 1 HEM 0.0423 ****
51 HMD3 3.076000 0.457000 -5.600000 hc 1 HEM 0.0423 ****
52 CMA -6.814000 1.024000 -3.134000 c3 1 HEM -0.2974 ****
53 HMA1 -7.430000 0.128000 -2.968000 hc 1 HEM 0.0718 ****
54 HMA2 -7.039000 1.730000 -2.323000 hc 1 HEM 0.0718 ****
55 HMA3 -7.150000 1.474000 -4.073000 hc 1 HEM 0.0718 ****
56 CAA -5.043000 0.784000 -5.732000 c3 1 HEM -0.0114 ****
57 HAA1 -5.536000 1.760000 -5.832000 hc 1 HEM 0.0130 ****
58 HAA2 -4.195000 0.828000 -6.425000 hc 1 HEM 0.0130 ****
59 CAD 0.473000 -0.137000 -6.537000 c3 1 HEM -0.0121 ****
60 HAD1 -0.536000 -0.121000 -6.962000 hc 1 HEM 0.0377 ****
61 HAD2 1.013000 0.694000 -7.011000 hc 1 HEM 0.0377 ****
62 CBA -6.033000 -0.282000 -6.248000 c3 1 HEM -0.0190 ****
63 HBA1 -6.883000 -0.381000 -5.557000 h1 1 HEM -0.0173 ****
64 HBA2 -5.551000 -1.268000 -6.270000 h1 1 HEM -0.0173 ****
65 CBD 1.163000 -1.453000 -6.967000 c3 1 HEM -0.0377 ****
66 HBD1 0.698000 -2.295000 -6.447000 h1 1 HEM -0.0310 ****
67 HBD2 2.215000 -1.431000 -6.647000 h1 1 HEM -0.0310 ****
68 CGD 1.153000 -1.704000 -8.515000 c 1 HEM 0.6362 ****
69 CGA -6.619000 0.025000 -7.683000 c 1 HEM 0.6583 ****
70 O1A -7.244000 -0.933000 -8.203000 o 1 HEM -0.7168 ****
71 O2A 0.926000 -2.892000 -8.876000 o 1 HEM -0.7192 ****
72 O1D -6.445000 1.196000 -8.113000 o 1 HEM -0.7168 ****
73 O2D 1.429000 -0.704000 -9.224000 o 1 HEM -0.7192 ****
74 O1 -1.364000 2.042000 -1.212000 oa 1 HEM -0.1174 ****
75 O2 -2.372000 2.787000 -0.899000 ob 1 HEM -0.1946 ****
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 28 1
4 2 4 1
5 2 26 1
6 3 5 1
7 3 6 1
8 4 5 1
9 4 44 1
10 5 35 1
11 6 7 1
12 6 8 1
13 8 9 1
14 8 12 1
15 9 10 1
16 9 28 1
17 10 11 1
18 10 13 1
19 11 12 1
20 11 59 1
21 12 48 1
22 13 14 1
23 13 15 1
24 15 16 1
25 15 18 1
26 16 19 1
27 16 56 1
28 17 18 1
29 17 19 1
30 17 20 1
31 18 28 1
32 19 52 1
33 20 21 1
34 20 22 1
35 22 23 1
36 22 24 1
37 23 29 1
38 23 40 1
39 24 25 1
40 24 28 1
41 25 26 1
42 25 29 1
43 26 27 1
44 28 74 1
45 29 30 1
46 30 31 1
47 30 32 1
48 32 33 1
49 32 34 1
50 35 36 1
51 35 37 1
52 37 38 1
53 37 39 1
54 40 41 1
55 40 42 1
56 40 43 1
57 44 45 1
58 44 46 1
59 44 47 1
60 48 49 1
61 48 50 1
62 48 51 1
63 52 53 1
64 52 54 1
65 52 55 1
66 56 57 1
67 56 58 1
68 56 62 1
69 59 60 1
70 59 61 1
71 59 65 1
72 62 63 1
73 62 64 1
74 62 69 1
75 65 66 1
76 65 67 1
77 65 68 1
78 68 71 1
79 68 73 1
80 69 70 1
81 69 72 1
82 74 75 1
@<TRIPOS>SUBSTRUCTURE
1 HEM 1 **** 0 **** ****
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