sp-after.mol2 3.01 KiB
@<TRIPOS>MOLECULE
ZINC12921206_1_1
30 33 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 10.8630 31.3859 32.2468 1 CAN 0.0000
2 C2 11.5701 31.4080 33.4817 1 CAN 0.0000
3 C3 17.5821 22.4473 38.5639 1 CAN 0.0000
4 C4 17.9273 24.7114 37.0200 1 CAN 0.0000
5 C5 10.5243 30.1190 31.8528 1 CAN 0.0000
6 C6 12.3942 31.2627 36.0033 1 CAN 0.0000
7 C7 12.3703 30.0954 35.2910 1 CAN 0.0000
8 C8 12.7652 28.9134 36.0072 1 CAN 0.0000
9 C9 16.4753 23.1064 38.0609 1 CAN 0.0000
10 C10 16.6480 24.2419 37.2829 1 CAN 0.0000
11 C11 18.8581 22.9199 38.3189 1 CAN 0.0000
12 C12 19.0369 24.0561 37.5370 1 CAN 0.0000
13 C13 11.8010 30.1533 33.9700 1 CAN 0.0000
14 C14 12.9774 29.2537 37.3208 1 CAN 0.0000
15 C15 13.3581 27.0671 37.7950 1 CAN 0.0000
16 C16 13.0045 27.5630 35.4958 1 CAN 0.0000
17 C17 14.5101 24.5014 36.0984 1 CAN 0.0000
18 C18 15.0909 22.6148 38.4220 1 CAN 0.0000
19 C19 19.6116 21.0974 39.7116 1 CAN 0.0000
20 C20 21.4990 23.9541 37.7136 1 CAN 0.0000
21 C21 13.2073 25.2763 36.0792 1 CAN 0.0000
22 N1 13.3019 28.3134 38.2813 1 CAN 0.0000
23 N2 13.2604 26.6887 36.4706 1 CAN 0.0000
24 N3 15.5062 24.9862 36.8657 1 CAN 0.0000
25 O1 13.0317 27.1909 34.3441 1 CAN 0.0000
26 O2 14.6486 23.4801 35.4573 1 CAN 0.0000
27 O3 19.9073 22.2497 38.8981 1 CAN 0.0000
28 O4 20.2810 24.5742 37.2617 1 CAN 0.0000
29 S1 11.0122 28.9270 33.0152 1 CAN 0.0000
30 S2 12.7971 30.9513 37.6624 1 CAN 0.0000
@<TRIPOS>BOND
1 1 2 0
2 1 5 0
3 2 13 0
4 3 11 0
5 3 9 0
6 4 12 0
7 4 10 0
8 5 29 0
9 6 7 0
10 6 30 0
11 7 8 0
12 7 13 0
13 8 14 0
14 8 16 0
15 9 10 0
16 9 18 0
17 10 24 0
18 11 27 0
19 11 12 0
20 12 28 0
21 13 29 0
22 14 22 0
23 14 30 0
24 15 22 0
25 15 23 0
26 16 23 0
27 16 25 0
28 17 21 0
29 17 24 0
30 17 26 0
31 19 27 0
32 20 28 0 33 21 23 0