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OCT.mol2
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#
# Generated by PyRED version APR-2018
# http://q4md-forcefieldtools.org
#
@<TRIPOS>MOLECULE
OCT
30 29 1 0 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C9 -6.198578 -0.309584 -0.000001 CT 1 OCT -0.0691 0.0000 ****
2 H18 -7.078638 0.326175 0.000000 HC 1 OCT 0.0129 0.0000 ****
3 H19 -6.252322 -0.948625 0.876930 HC 1 OCT 0.0129 0.0000 ****
4 H20 -6.252322 -0.948622 -0.876934 HC 1 OCT 0.0129 0.0000 ****
5 C2 -4.915099 0.520120 0.000000 CT 1 OCT 0.0356 0.0000 ****
6 H4 -4.907806 1.172941 -0.870356 HC 1 OCT -0.0044 0.0000 ****
7 H5 -4.907806 1.172939 0.870359 HC 1 OCT -0.0044 0.0000 ****
8 C3 -3.648257 -0.337419 -0.000001 CT 1 OCT 0.0127 0.0000 ****
9 H6 -3.658017 -0.991141 0.870673 HC 1 OCT -0.0003 0.0000 ****
10 H7 -3.658017 -0.991138 -0.870677 HC 1 OCT -0.0003 0.0000 ****
11 C4 -2.359152 0.486119 0.000000 CT 1 OCT 0.0087 0.0000 ****
12 H8 -2.350183 1.139614 -0.870773 HC 1 OCT -0.0078 0.0000 ****
13 H9 -2.350183 1.139612 0.870775 HC 1 OCT -0.0078 0.0000 ****
14 C5 -1.093300 -0.372951 -0.000001 CT 1 OCT 0.0298 0.0000 ****
15 H10 -1.101466 -1.026098 0.870714 HC 1 OCT -0.0134 0.0000 ****
16 H11 -1.101466 -1.026096 -0.870718 HC 1 OCT -0.0134 0.0000 ****
17 C6 0.195159 0.452023 0.000001 CT 1 OCT 0.0093 0.0000 ****
18 H12 0.204691 1.104433 -0.871219 HC 1 OCT -0.0038 0.0000 ****
19 H13 0.204691 1.104430 0.871222 HC 1 OCT -0.0038 0.0000 ****
20 C7 1.458005 -0.412979 0.000000 CT 1 OCT 0.0256 0.0000 ****
21 H14 1.455431 -1.061706 0.871790 HC 1 OCT 0.0363 0.0000 ****
22 H15 1.455432 -1.061703 -0.871792 HC 1 OCT 0.0363 0.0000 ****
23 C8 2.734445 0.427137 0.000003 CT 1 OCT -0.1521 0.0000 ****
24 H16 2.762982 1.065145 -0.876760 H1 1 OCT 0.0954 0.0000 ****
25 H17 2.762982 1.065141 0.876768 H1 1 OCT 0.0954 0.0000 ****
26 S1 4.206926 -0.638910 0.000001 S 1 OCT -0.2833 0.0000 ****
27 C1 5.509254 0.616039 -0.000003 CT 1 OCT -0.0888 0.0000 ****
28 H1 6.459704 0.098489 0.000001 H1 1 OCT 0.0763 0.0000 ****
29 H2 5.453312 1.238869 -0.884204 H1 1 OCT 0.0763 0.0000 ****
30 H3 5.453309 1.238877 0.884192 H1 1 OCT 0.0763 0.0000 ****
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1
5 5 6 1
6 5 7 1
7 5 8 1
8 8 9 1
9 8 10 1
10 8 11 1
11 11 12 1
12 11 13 1
13 11 14 1
14 14 15 1
15 14 16 1
16 14 17 1
17 17 18 1
18 17 19 1
19 17 20 1
20 20 21 1
21 20 22 1
22 20 23 1
23 23 24 1
24 23 25 1
25 23 26 1
26 26 27 1
27 27 28 1
28 27 29 1
29 27 30 1
@<TRIPOS>SUBSTRUCTURE
1 OCT 1 **** 0 **** ****
@<TRIPOS>HEADTAIL
0 0
0 0
@<TRIPOS>RESIDUECONNECT
1 0 0 0 0 0 0