| @<TRIPOS>MOLECULE |
| 65028 |
| 50 50 0 0 0 |
| SMALL |
| GASTEIGER |
|
|
| @<TRIPOS>ATOM |
| 1 O 4.5981 1.2500 0.0000 O.3 1 UNL1 -0.3675 |
| 2 O 5.4641 -2.2500 0.0000 O.3 1 UNL1 -0.4617 |
| 3 O 7.1962 -2.2500 0.0000 O.2 1 UNL1 -0.2453 |
| 4 O 4.5981 2.2500 0.0000 O.2 1 UNL1 -0.2761 |
| 5 N 6.3301 2.2500 0.0000 N.am 1 UNL1 -0.3084 |
| 6 N 8.0622 1.2500 0.0000 N.3 1 UNL1 -0.3254 |
| 7 C 6.3301 1.2500 0.0000 C.3 1 UNL1 0.0682 |
| 8 C 7.1962 0.7500 0.0000 C.3 1 UNL1 0.0304 |
| 9 C 5.4641 0.7500 0.0000 C.3 1 UNL1 0.0976 |
| 10 C 7.1962 -0.2500 0.0000 C.3 1 UNL1 -0.0041 |
| 11 C 5.4641 -0.2500 0.0000 C.2 1 UNL1 -0.0438 |
| 12 C 6.3301 -0.7500 0.0000 C.2 1 UNL1 0.0367 |
| 13 C 3.7320 0.7500 0.0000 C.3 1 UNL1 0.0590 |
| 14 C 2.8660 1.2500 0.0000 C.3 1 UNL1 -0.0294 |
| 15 C 3.7320 -0.2500 0.0000 C.3 1 UNL1 -0.0294 |
| 16 C 6.3301 -1.7500 0.0000 C.2 1 UNL1 0.3350 |
| 17 C 5.4641 2.7500 0.0000 C.2 1 UNL1 0.2103 |
| 18 C 2.0000 0.7500 0.0000 C.3 1 UNL1 -0.0629 |
| 19 C 2.8660 -0.7500 0.0000 C.3 1 UNL1 -0.0629 |
| 20 C 5.4641 3.7500 0.0000 C.3 1 UNL1 0.0122 |
| 21 C 5.4641 -3.2500 0.0000 C.3 1 UNL1 0.0900 |
| 22 C 4.5981 -3.7500 0.0000 C.3 1 UNL1 -0.0306 |
| 23 H 6.8671 1.5600 0.0000 H 1 UNL1 0.0542 |
| 24 H 7.7331 0.4400 0.0000 H 1 UNL1 0.0481 |
| 25 H 5.4641 1.3700 0.0000 H 1 UNL1 0.0660 |
| 26 H 7.4082 -0.8326 0.0000 H 1 UNL1 0.0331 |
| 27 H 7.8067 -0.1423 0.0000 H 1 UNL1 0.0331 |
| 28 H 4.9272 -0.5600 0.0000 H 1 UNL1 0.0603 |
| 29 H 3.7320 1.3700 0.0000 H 1 UNL1 0.0596 |
| 30 H 6.8671 2.5600 0.0000 H 1 UNL1 0.1491 |
| 31 H 8.5991 0.9400 0.0000 H 1 UNL1 0.1185 |
| 32 H 8.0622 1.8700 0.0000 H 1 UNL1 0.1185 |
| 33 H 3.2646 1.7250 0.0000 H 1 UNL1 0.0287 |
| 34 H 2.4675 1.7250 0.0000 H 1 UNL1 0.0287 |
| 35 H 3.9441 -0.8326 0.0000 H 1 UNL1 0.0287 |
| 36 H 4.3426 -0.1423 0.0000 H 1 UNL1 0.0287 |
| 37 H 1.6900 1.2869 0.0000 H 1 UNL1 0.0231 |
| 38 H 1.4631 0.4400 0.0000 H 1 UNL1 0.0231 |
| 39 H 2.3100 0.2131 0.0000 H 1 UNL1 0.0231 |
| 40 H 2.5560 -0.2131 0.0000 H 1 UNL1 0.0231 |
| 41 H 2.3291 -1.0600 0.0000 H 1 UNL1 0.0231 |
| 42 H 3.1760 -1.2869 0.0000 H 1 UNL1 0.0231 |
| 43 H 6.0841 3.7500 0.0000 H 1 UNL1 0.0322 |
| 44 H 5.4641 4.3700 0.0000 H 1 UNL1 0.0322 |
| 45 H 4.8441 3.7500 0.0000 H 1 UNL1 0.0322 |
| 46 H 5.6762 -3.8326 0.0000 H 1 UNL1 0.0695 |
| 47 H 6.0747 -3.1423 0.0000 H 1 UNL1 0.0695 |
| 48 H 4.2881 -3.2131 0.0000 H 1 UNL1 0.0262 |
| 49 H 4.0611 -4.0600 0.0000 H 1 UNL1 0.0262 |
| 50 H 4.9081 -4.2869 0.0000 H 1 UNL1 0.0262 |
| @<TRIPOS>BOND |
| 1 9 1 1 |
| 2 1 13 1 |
| 3 2 16 1 |
| 4 2 21 1 |
| 5 3 16 2 |
| 6 4 17 2 |
| 7 7 5 1 |
| 8 5 17 am |
| 9 5 30 1 |
| 10 8 6 1 |
| 11 6 31 1 |
| 12 6 32 1 |
| 13 7 8 1 |
| 14 7 9 1 |
| 15 7 23 1 |
| 16 8 10 1 |
| 17 8 24 1 |
| 18 9 11 1 |
| 19 9 25 1 |
| 20 10 12 1 |
| 21 10 26 1 |
| 22 10 27 1 |
| 23 11 12 2 |
| 24 11 28 1 |
| 25 12 16 1 |
| 26 13 14 1 |
| 27 13 15 1 |
| 28 13 29 1 |
| 29 14 18 1 |
| 30 14 33 1 |
| 31 14 34 1 |
| 32 15 19 1 |
| 33 15 35 1 |
| 34 15 36 1 |
| 35 17 20 1 |
| 36 18 37 1 |
| 37 18 38 1 |
| 38 18 39 1 |
| 39 19 40 1 |
| 40 19 41 1 |
| 41 19 42 1 |
| 42 20 43 1 |
| 43 20 44 1 |
| 44 20 45 1 |
| 45 21 22 1 |
| 46 21 46 1 |
| 47 21 47 1 |
| 48 22 48 1 |
| 49 22 49 1 |
| 50 22 50 1 |
|
|
