| 1234567891011121314151617181920212223242526272829303132333435363738394041424344454647484950515253545556575859606162636465666768697071 |
- @<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
|
