@MOLECULE nalmefene 50 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7080 -0.1866 1.3245 O.3 1 UNL1111111111 -0.2792 2 O 0.7927 -2.5044 -0.3239 O.3 1 UNL1111111111 -0.5689 3 O -4.1890 2.2258 0.8912 O.3 1 UNL1111111111 -0.4328 4 N 2.3200 -0.2620 -0.1445 N.3 1 UNL1111111111 -0.4618 5 C -0.4533 -0.6136 0.5316 C.3 1 UNL1111111111 -0.0355 6 C 0.1854 -1.2914 -0.6982 C.3 1 UNL1111111111 0.3058 7 C 1.2993 -0.2999 -1.2179 C.3 1 UNL1111111111 -0.0158 8 C -1.7413 -1.2741 1.1021 C.3 1 UNL1111111111 0.0657 9 C 0.6056 -0.4342 1.6256 C.3 1 UNL1111111111 -0.2859 10 C -0.9998 0.6987 0.0616 C.ar 1 UNL1111111111 -0.1232 11 C -0.8109 -1.7025 -1.7941 C.3 1 UNL1111111111 -0.3012 12 C 0.7507 1.0928 -1.6443 C.3 1 UNL1111111111 -0.3202 13 C 1.8121 0.3641 1.0991 C.3 1 UNL1111111111 -0.1069 14 C -0.4594 1.5411 -0.8909 C.ar 1 UNL1111111111 0.0061 15 C -2.2683 -1.7846 -1.3106 C.3 1 UNL1111111111 -0.2787 16 C 3.5891 0.3576 -0.5930 C.3 1 UNL1111111111 -0.1017 17 C -2.3560 -2.2232 0.1165 C.2 1 UNL1111111111 0.0223 18 C 4.7053 -0.0779 0.3404 C.3 1 UNL1111111111 -0.1461 19 C -2.2709 0.8892 0.6084 C.ar 1 UNL1111111111 0.1368 20 C 6.0782 0.5302 0.1594 C.3 1 UNL1111111111 -0.3287 21 C 5.2510 0.8877 1.3711 C.3 1 UNL1111111111 -0.3286 22 C -1.1567 2.7221 -1.1689 C.ar 1 UNL1111111111 -0.1784 23 C -2.9657 2.0641 0.3234 C.ar 1 UNL1111111111 0.1733 24 C -2.9384 -3.3567 0.5079 C.2 1 UNL1111111111 -0.3303 25 C -2.3797 2.9896 -0.5489 C.ar 1 UNL1111111111 -0.2335 26 H 1.7769 -0.7801 -2.1106 H 1 UNL1111111111 0.1460 27 H -1.6112 -1.7007 2.1148 H 1 UNL1111111111 0.1549 28 H 0.9349 -1.4281 1.9892 H 1 UNL1111111111 0.1582 29 H 0.1712 0.0920 2.4975 H 1 UNL1111111111 0.1538 30 H -0.4969 -2.7007 -2.1746 H 1 UNL1111111111 0.1707 31 H -0.7471 -1.0114 -2.6528 H 1 UNL1111111111 0.1429 32 H 0.5019 1.0599 -2.7269 H 1 UNL1111111111 0.1577 33 H 1.5585 1.8471 -1.5552 H 1 UNL1111111111 0.1560 34 H 1.5268 1.4289 0.9533 H 1 UNL1111111111 0.1289 35 H 2.6297 0.3461 1.8538 H 1 UNL1111111111 0.1459 36 H 3.8215 -0.0076 -1.6206 H 1 UNL1111111111 0.1441 37 H 3.5299 1.4661 -0.6529 H 1 UNL1111111111 0.1208 38 H -2.8387 -2.4622 -1.9760 H 1 UNL1111111111 0.1478 39 H -2.7585 -0.7908 -1.4149 H 1 UNL1111111111 0.1595 40 H 4.6290 -1.1389 0.6098 H 1 UNL1111111111 0.1703 41 H 1.6638 -2.3395 0.1084 H 1 UNL1111111111 0.3445 42 H 6.2468 1.2724 -0.6144 H 1 UNL1111111111 0.1542 43 H 6.9603 -0.0932 0.2729 H 1 UNL1111111111 0.1572 44 H 5.5423 0.5186 2.3502 H 1 UNL1111111111 0.1567 45 H 4.8317 1.8850 1.4600 H 1 UNL1111111111 0.1550 46 H -0.7542 3.4321 -1.8863 H 1 UNL1111111111 0.1541 47 H -3.0109 -3.6698 1.5372 H 1 UNL1111111111 0.1479 48 H -3.3847 -4.0635 -0.1728 H 1 UNL1111111111 0.1475 49 H -2.8992 3.9181 -0.7708 H 1 UNL1111111111 0.1569 50 H -4.5938 3.0889 0.6286 H 1 UNL1111111111 0.3155 @BOND 1 1 8 1 2 1 19 1 3 2 6 1 4 2 41 1 5 3 23 1 6 3 50 1 7 4 7 1 8 4 13 1 9 4 16 1 10 5 6 1 11 5 8 1 12 5 9 1 13 5 10 1 14 6 7 1 15 6 11 1 16 7 12 1 17 7 26 1 18 8 17 1 19 8 27 1 20 9 13 1 21 9 28 1 22 9 29 1 23 10 14 ar 24 10 19 ar 25 11 15 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 12 33 1 31 13 34 1 32 13 35 1 33 14 22 ar 34 15 17 1 35 15 38 1 36 15 39 1 37 16 18 1 38 16 36 1 39 16 37 1 40 17 24 2 41 18 20 1 42 18 21 1 43 18 40 1 44 19 23 ar 45 20 21 1 46 20 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 22 25 ar 51 22 46 1 52 23 25 ar 53 24 47 1 54 24 48 1 55 25 49 1