@MOLECULE (1s,9r)-11-(3-buten-1-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.2418 -1.6624 2.0042 O.2 1 UNL111111111 -0.5465 2 N 1.2327 0.8873 -0.2279 N.3 1 UNL111111111 -0.4364 3 N -1.6354 -0.1435 0.4536 N.ar 1 UNL111111111 -0.3691 4 C -0.4725 1.9893 1.2065 C.3 1 UNL111111111 -0.1315 5 C -0.9311 1.5976 -1.1842 C.3 1 UNL111111111 -0.1472 6 C -1.1464 2.5839 -0.0330 C.3 1 UNL111111111 -0.2894 7 C 1.0365 1.7864 0.9306 C.3 1 UNL111111111 -0.1184 8 C 0.5865 1.4217 -1.4463 C.3 1 UNL111111111 -0.1100 9 C -1.1691 0.6732 1.5926 C.3 1 UNL111111111 -0.0822 10 C -1.5207 0.2475 -0.8477 C.ar 1 UNL111111111 0.2885 11 C 2.6648 0.5826 -0.4507 C.3 1 UNL111111111 -0.1048 12 C -1.9450 -0.5838 -1.8706 C.ar 1 UNL111111111 -0.4107 13 C -2.1730 -1.4269 0.8129 C.ar 1 UNL111111111 0.5853 14 C 3.0354 -0.6198 0.4447 C.3 1 UNL111111111 -0.2907 15 C -2.4674 -1.8601 -1.5688 C.ar 1 UNL111111111 0.0288 16 C -2.5807 -2.2738 -0.2738 C.ar 1 UNL111111111 -0.3865 17 C 4.4356 -1.0543 0.1618 C.2 1 UNL111111111 -0.1170 18 C 4.7545 -2.3049 -0.1702 C.2 1 UNL111111111 -0.3286 19 H -0.5707 2.6962 2.0661 H 1 UNL111111111 0.1446 20 H -1.4120 1.9908 -2.1132 H 1 UNL111111111 0.1560 21 H -0.7240 3.5742 -0.2792 H 1 UNL111111111 0.1469 22 H -2.2258 2.7492 0.1460 H 1 UNL111111111 0.1527 23 H 1.5210 2.7771 0.7924 H 1 UNL111111111 0.1147 24 H 1.5158 1.3105 1.8153 H 1 UNL111111111 0.1458 25 H 0.7336 0.6806 -2.2652 H 1 UNL111111111 0.1502 26 H 1.0189 2.3855 -1.7861 H 1 UNL111111111 0.1181 27 H -0.4798 0.0396 2.2071 H 1 UNL111111111 0.1739 28 H -2.0575 0.8825 2.2383 H 1 UNL111111111 0.1577 29 H 3.3307 1.4452 -0.2447 H 1 UNL111111111 0.1151 30 H 2.8288 0.3002 -1.5138 H 1 UNL111111111 0.1405 31 H -1.8675 -0.2673 -2.9022 H 1 UNL111111111 0.1686 32 H 2.9249 -0.3568 1.5159 H 1 UNL111111111 0.1519 33 H 2.2992 -1.4354 0.2759 H 1 UNL111111111 0.1707 34 H -2.7779 -2.5084 -2.3908 H 1 UNL111111111 0.1484 35 H -2.9734 -3.2478 0.0022 H 1 UNL111111111 0.1852 36 H 5.1885 -0.2728 0.2548 H 1 UNL111111111 0.1348 37 H 5.7635 -2.6300 -0.3666 H 1 UNL111111111 0.1407 38 H 4.0334 -3.1016 -0.2708 H 1 UNL111111111 0.1498 @BOND 1 31 12 1 2 34 15 1 3 25 8 1 4 20 5 1 5 12 15 ar 6 12 10 ar 7 26 8 1 8 15 16 ar 9 30 11 1 10 8 5 1 11 8 2 1 12 5 10 1 13 5 6 1 14 10 3 ar 15 11 29 1 16 11 2 1 17 11 14 1 18 37 18 1 19 21 6 1 20 16 35 1 21 16 13 ar 22 38 18 1 23 2 7 1 24 18 17 2 25 6 22 1 26 6 4 1 27 17 36 1 28 17 14 1 29 33 14 1 30 14 32 1 31 3 13 ar 32 3 9 1 33 23 7 1 34 13 1 2 35 7 4 1 36 7 24 1 37 4 9 1 38 4 19 1 39 9 27 1 40 9 28 1