@MOLECULE clavepictine b 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8912 -2.5605 0.9738 O.3 1 UNL1111111111 -0.5740 2 N -2.2581 -0.2232 -0.1754 N.3 1 UNL1111111111 -0.4646 3 C -2.8164 1.0037 0.4474 C.3 1 UNL1111111111 0.0603 4 C -3.2501 -1.3234 -0.3062 C.3 1 UNL1111111111 0.0116 5 C -1.6121 0.1263 -1.4699 C.3 1 UNL1111111111 0.0510 6 C -3.4083 0.6877 1.8341 C.3 1 UNL1111111111 -0.2963 7 C -3.8446 1.7275 -0.4527 C.3 1 UNL1111111111 -0.3258 8 C -3.8149 -1.6453 1.1077 C.3 1 UNL1111111111 0.1471 9 C -4.4554 -0.4179 1.7588 C.3 1 UNL1111111111 -0.2974 10 C -2.5706 0.8606 -2.4420 C.3 1 UNL1111111111 -0.3233 11 C -3.1832 2.1007 -1.7834 C.3 1 UNL1111111111 -0.2573 12 C -2.5642 -2.5889 -0.8508 C.3 1 UNL1111111111 -0.4648 13 C -0.3649 0.9382 -1.2210 C.2 1 UNL1111111111 -0.1836 14 C 0.4573 0.6991 -0.1905 C.2 1 UNL1111111111 -0.1459 15 C 1.6759 1.4615 0.0335 C.2 1 UNL1111111111 -0.1924 16 C 2.4539 1.2586 1.1059 C.2 1 UNL1111111111 -0.1218 17 C 3.7137 2.0213 1.3542 C.3 1 UNL1111111111 -0.2900 18 C 4.9097 1.0654 1.4964 C.3 1 UNL1111111111 -0.2610 19 C 5.1903 0.3342 0.1774 C.3 1 UNL1111111111 -0.2738 20 C 6.3488 -0.6568 0.3386 C.3 1 UNL1111111111 -0.2744 21 C 6.6153 -1.3972 -0.9790 C.3 1 UNL1111111111 -0.2499 22 C 7.7650 -2.3924 -0.8227 C.3 1 UNL1111111111 -0.4394 23 H -1.9376 1.6929 0.5999 H 1 UNL1111111111 0.1480 24 H -4.1039 -1.0451 -0.9737 H 1 UNL1111111111 0.1304 25 H -1.2779 -0.8306 -1.9604 H 1 UNL1111111111 0.1461 26 H -2.5861 0.3816 2.5127 H 1 UNL1111111111 0.1510 27 H -3.8415 1.6049 2.2719 H 1 UNL1111111111 0.1418 28 H -4.7249 1.0841 -0.6267 H 1 UNL1111111111 0.1462 29 H -4.2227 2.6302 0.0568 H 1 UNL1111111111 0.1405 30 H -3.0348 -2.0970 1.7556 H 1 UNL1111111111 0.1245 31 H -5.3432 -0.1001 1.1796 H 1 UNL1111111111 0.1545 32 H -4.8397 -0.6785 2.7628 H 1 UNL1111111111 0.1521 33 H -2.0311 1.1394 -3.3638 H 1 UNL1111111111 0.1410 34 H -3.3728 0.1685 -2.7579 H 1 UNL1111111111 0.1411 35 H -2.4001 2.8647 -1.6142 H 1 UNL1111111111 0.1396 36 H -3.9227 2.5658 -2.4606 H 1 UNL1111111111 0.1337 37 H -3.1903 -3.4762 -0.7162 H 1 UNL1111111111 0.1401 38 H -2.3587 -2.5099 -1.9240 H 1 UNL1111111111 0.1473 39 H -1.6076 -2.7643 -0.3400 H 1 UNL1111111111 0.1643 40 H -0.1656 1.7141 -1.9546 H 1 UNL1111111111 0.1449 41 H -4.5864 -3.4148 0.6176 H 1 UNL1111111111 0.3127 42 H 0.2273 -0.0865 0.5362 H 1 UNL1111111111 0.1676 43 H 1.9251 2.2089 -0.7195 H 1 UNL1111111111 0.1471 44 H 2.2122 0.5121 1.8613 H 1 UNL1111111111 0.1452 45 H 3.9151 2.7548 0.5485 H 1 UNL1111111111 0.1448 46 H 3.6062 2.6254 2.2797 H 1 UNL1111111111 0.1455 47 H 4.7155 0.3332 2.3024 H 1 UNL1111111111 0.1373 48 H 5.8051 1.6330 1.8110 H 1 UNL1111111111 0.1339 49 H 5.4212 1.0648 -0.6195 H 1 UNL1111111111 0.1362 50 H 4.2783 -0.1972 -0.1586 H 1 UNL1111111111 0.1461 51 H 7.2619 -0.1257 0.6649 H 1 UNL1111111111 0.1350 52 H 6.1184 -1.3838 1.1392 H 1 UNL1111111111 0.1361 53 H 6.8494 -0.6711 -1.7801 H 1 UNL1111111111 0.1335 54 H 5.6998 -1.9252 -1.3070 H 1 UNL1111111111 0.1350 55 H 7.5419 -3.1450 -0.0583 H 1 UNL1111111111 0.1420 56 H 8.6931 -1.8895 -0.5293 H 1 UNL1111111111 0.1415 57 H 7.9605 -2.9236 -1.7606 H 1 UNL1111111111 0.1398 @BOND 1 1 8 1 2 1 41 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 7 1 8 3 23 1 9 4 8 1 10 4 12 1 11 4 24 1 12 5 10 1 13 5 13 1 14 5 25 1 15 6 9 1 16 6 26 1 17 6 27 1 18 7 11 1 19 7 28 1 20 7 29 1 21 8 9 1 22 8 30 1 23 9 31 1 24 9 32 1 25 10 11 1 26 10 33 1 27 10 34 1 28 11 35 1 29 11 36 1 30 12 37 1 31 12 38 1 32 12 39 1 33 13 14 2 34 13 40 1 35 14 15 1 36 14 42 1 37 15 16 2 38 15 43 1 39 16 17 1 40 16 44 1 41 17 18 1 42 17 45 1 43 17 46 1 44 18 19 1 45 18 47 1 46 18 48 1 47 19 20 1 48 19 49 1 49 19 50 1 50 20 21 1 51 20 51 1 52 20 52 1 53 21 22 1 54 21 53 1 55 21 54 1 56 22 55 1 57 22 56 1 58 22 57 1