@MOLECULE (-)-cassine 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.5430 0.5668 1.4412 O.3 1 UNL1111111111 -0.5469 2 O 9.1827 -0.8621 0.7463 O.2 1 UNL1111111111 -0.4571 3 N -4.8819 0.6962 -0.0449 N.3 1 UNL1111111111 -0.5647 4 C -4.7452 -0.7212 -0.4420 C.3 1 UNL1111111111 0.0556 5 C -5.9044 -1.6009 0.0894 C.3 1 UNL1111111111 -0.3308 6 C -6.1791 1.2681 -0.4601 C.3 1 UNL1111111111 0.0210 7 C -7.3972 0.4428 0.0452 C.3 1 UNL1111111111 0.0999 8 C -7.2563 -1.0333 -0.3490 C.3 1 UNL1111111111 -0.3309 9 C -3.4019 -1.2736 0.0802 C.3 1 UNL1111111111 -0.2999 10 C -2.2185 -0.5038 -0.5178 C.3 1 UNL1111111111 -0.2635 11 C -0.8928 -1.0273 0.0478 C.3 1 UNL1111111111 -0.2711 12 C -6.2774 2.7084 0.0516 C.3 1 UNL1111111111 -0.4593 13 C 0.2844 -0.2172 -0.5091 C.3 1 UNL1111111111 -0.2723 14 C 1.6124 -0.7443 0.0476 C.3 1 UNL1111111111 -0.2741 15 C 2.7872 0.0912 -0.4743 C.3 1 UNL1111111111 -0.2745 16 C 4.1148 -0.4401 0.0807 C.3 1 UNL1111111111 -0.2704 17 C 5.2884 0.4202 -0.4030 C.3 1 UNL1111111111 -0.2754 18 C 6.6127 -0.1126 0.1555 C.3 1 UNL1111111111 -0.2514 19 C 7.7865 0.7628 -0.2944 C.3 1 UNL1111111111 -0.3877 20 C 9.0927 0.2243 0.2331 C.2 1 UNL1111111111 0.4976 21 C 10.2878 1.1226 0.0852 C.3 1 UNL1111111111 -0.5576 22 H -4.7481 -0.7487 -1.5622 H 1 UNL1111111111 0.1424 23 H -5.8568 -1.6748 1.1903 H 1 UNL1111111111 0.1384 24 H -5.7898 -2.6354 -0.2822 H 1 UNL1111111111 0.1470 25 H -6.1934 1.2667 -1.5821 H 1 UNL1111111111 0.1426 26 H -8.3520 0.8787 -0.3248 H 1 UNL1111111111 0.1425 27 H -7.3832 -1.1424 -1.4418 H 1 UNL1111111111 0.1473 28 H -8.0787 -1.6145 0.1129 H 1 UNL1111111111 0.1560 29 H -3.3674 -1.2225 1.1826 H 1 UNL1111111111 0.1378 30 H -3.3213 -2.3461 -0.1799 H 1 UNL1111111111 0.1413 31 H -4.7160 0.8280 0.9485 H 1 UNL1111111111 0.2571 32 H -2.2266 -0.5830 -1.6193 H 1 UNL1111111111 0.1367 33 H -2.3284 0.5792 -0.3023 H 1 UNL1111111111 0.1577 34 H -0.7695 -2.0967 -0.2016 H 1 UNL1111111111 0.1337 35 H -0.9014 -0.9688 1.1518 H 1 UNL1111111111 0.1359 36 H -5.3600 3.2673 -0.1741 H 1 UNL1111111111 0.1593 37 H -6.4339 2.7426 1.1375 H 1 UNL1111111111 0.1596 38 H -7.1163 3.2367 -0.4128 H 1 UNL1111111111 0.1483 39 H 0.1626 0.8521 -0.2525 H 1 UNL1111111111 0.1384 40 H 0.2904 -0.2638 -1.6139 H 1 UNL1111111111 0.1353 41 H 1.7466 -1.8054 -0.2339 H 1 UNL1111111111 0.1364 42 H 1.5949 -0.7228 1.1536 H 1 UNL1111111111 0.1373 43 H -6.7783 0.1789 1.9079 H 1 UNL1111111111 0.3091 44 H 2.6530 1.1517 -0.1900 H 1 UNL1111111111 0.1356 45 H 2.8036 0.0743 -1.5804 H 1 UNL1111111111 0.1353 46 H 4.0851 -0.4524 1.1864 H 1 UNL1111111111 0.1389 47 H 4.2604 -1.4919 -0.2295 H 1 UNL1111111111 0.1394 48 H 5.1386 1.4704 -0.0917 H 1 UNL1111111111 0.1346 49 H 5.3180 0.4308 -1.5082 H 1 UNL1111111111 0.1352 50 H 6.7773 -1.1595 -0.1692 H 1 UNL1111111111 0.1548 51 H 6.5767 -0.1573 1.2609 H 1 UNL1111111111 0.1478 52 H 7.8296 0.8052 -1.4017 H 1 UNL1111111111 0.1657 53 H 7.6377 1.8080 0.0403 H 1 UNL1111111111 0.1617 54 H 10.2523 1.9438 0.8139 H 1 UNL1111111111 0.1751 55 H 11.2230 0.5718 0.2695 H 1 UNL1111111111 0.1813 56 H 10.3545 1.5654 -0.9147 H 1 UNL1111111111 0.1680 @BOND 1 1 7 1 2 1 43 1 3 2 20 2 4 3 4 1 5 3 6 1 6 3 31 1 7 4 5 1 8 4 9 1 9 4 22 1 10 5 8 1 11 5 23 1 12 5 24 1 13 6 7 1 14 6 12 1 15 6 25 1 16 7 8 1 17 7 26 1 18 8 27 1 19 8 28 1 20 9 10 1 21 9 29 1 22 9 30 1 23 10 11 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 36 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 14 42 1 38 15 16 1 39 15 44 1 40 15 45 1 41 16 17 1 42 16 46 1 43 16 47 1 44 17 18 1 45 17 48 1 46 17 49 1 47 18 19 1 48 18 50 1 49 18 51 1 50 19 20 1 51 19 52 1 52 19 53 1 53 20 21 1 54 21 54 1 55 21 55 1 56 21 56 1