@MOLECULE (3beta,8alpha,25r)-spirost-5-en-3-yl hexanoate 89 94 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0905 1.0856 -0.2817 O.3 1 UNL1111111111 -0.4613 2 O -7.1053 0.2476 -1.0106 O.3 1 UNL1111111111 -0.4425 3 O 5.5950 -0.0375 0.6518 O.3 1 UNL1111111111 -0.4717 4 O 6.2303 1.1884 -1.1191 O.2 1 UNL1111111111 -0.5170 5 C -2.8268 -1.1802 -0.0204 C.3 1 UNL1111111111 0.0814 6 C -1.8930 -0.1534 -0.7381 C.3 1 UNL1111111111 -0.1405 7 C -4.1087 -0.9997 -0.8934 C.3 1 UNL1111111111 -0.2003 8 C -0.4661 -0.0509 -0.2025 C.3 1 UNL1111111111 -0.1084 9 C -4.1383 0.5384 -1.1827 C.3 1 UNL1111111111 0.1215 10 C 0.1525 -1.4721 -0.2897 C.3 1 UNL1111111111 -0.1343 11 C -2.7535 1.1142 -0.8287 C.3 1 UNL1111111111 -0.3187 12 C -2.1546 -2.5546 -0.1149 C.3 1 UNL1111111111 -0.2966 13 C -5.4709 -1.2904 -0.2443 C.3 1 UNL1111111111 -0.1536 14 C -0.7236 -2.4946 0.4609 C.3 1 UNL1111111111 -0.2724 15 C 1.6552 -1.4463 0.1384 C.3 1 UNL1111111111 0.0649 16 C -6.0997 0.1208 -0.0340 C.3 1 UNL1111111111 0.4431 17 C -3.1423 -0.8659 1.4433 C.3 1 UNL1111111111 -0.4641 18 C -0.3207 0.5467 1.1997 C.3 1 UNL1111111111 -0.2819 19 C 1.9844 -0.3686 1.1438 C.2 1 UNL1111111111 -0.0232 20 C 2.4859 -1.1293 -1.1419 C.3 1 UNL1111111111 -0.2823 21 C -6.3444 -2.1815 -1.1227 C.3 1 UNL1111111111 -0.4370 22 C -6.6459 0.4080 1.3675 C.3 1 UNL1111111111 -0.3392 23 C 1.1070 0.5210 1.6200 C.2 1 UNL1111111111 -0.1917 24 C 2.0799 -2.8145 0.6961 C.3 1 UNL1111111111 -0.4568 25 C 3.4346 -0.2686 1.5178 C.3 1 UNL1111111111 -0.3212 26 C 3.9832 -0.9820 -0.8620 C.3 1 UNL1111111111 -0.3242 27 C 4.2204 0.0545 0.2388 C.3 1 UNL1111111111 0.1639 28 C -7.3264 1.7800 1.3882 C.3 1 UNL1111111111 -0.2650 29 C -8.3864 1.8532 0.2774 C.3 1 UNL1111111111 -0.1280 30 C -7.7087 1.5279 -1.0636 C.3 1 UNL1111111111 -0.0336 31 C -9.0231 3.2410 0.2176 C.3 1 UNL1111111111 -0.4536 32 C 6.5231 0.5563 -0.1373 C.2 1 UNL1111111111 0.6187 33 C 7.8927 0.2784 0.4058 C.3 1 UNL1111111111 -0.3501 34 C 8.9319 1.1164 -0.3438 C.3 1 UNL1111111111 -0.2579 35 C 10.3525 0.7333 0.0836 C.3 1 UNL1111111111 -0.2709 36 C 11.3852 1.5834 -0.6695 C.3 1 UNL1111111111 -0.2482 37 C 12.8092 1.1791 -0.2888 C.3 1 UNL1111111111 -0.4427 38 H -1.7720 -0.5279 -1.7966 H 1 UNL1111111111 0.1345 39 H -3.9958 -1.5758 -1.8316 H 1 UNL1111111111 0.1460 40 H 0.1079 0.6166 -0.8984 H 1 UNL1111111111 0.1367 41 H -4.4713 0.7801 -2.2060 H 1 UNL1111111111 0.1228 42 H 0.1282 -1.7810 -1.3671 H 1 UNL1111111111 0.1326 43 H -2.7918 1.6638 0.1279 H 1 UNL1111111111 0.1639 44 H -2.3873 1.8250 -1.5809 H 1 UNL1111111111 0.1421 45 H -2.1208 -2.8994 -1.1639 H 1 UNL1111111111 0.1351 46 H -2.7449 -3.3117 0.4309 H 1 UNL1111111111 0.1374 47 H -5.3470 -1.7850 0.7446 H 1 UNL1111111111 0.1504 48 H -0.7501 -2.2502 1.5370 H 1 UNL1111111111 0.1430 49 H -0.2835 -3.5060 0.3881 H 1 UNL1111111111 0.1331 50 H -3.6054 0.1246 1.5463 H 1 UNL1111111111 0.1621 51 H -2.2428 -0.8795 2.0718 H 1 UNL1111111111 0.1500 52 H -3.8269 -1.6061 1.8718 H 1 UNL1111111111 0.1398 53 H -0.9265 -0.0161 1.9433 H 1 UNL1111111111 0.1586 54 H -0.7241 1.5784 1.2116 H 1 UNL1111111111 0.1460 55 H 2.1036 -0.1946 -1.5968 H 1 UNL1111111111 0.1450 56 H 2.3291 -1.9266 -1.8911 H 1 UNL1111111111 0.1397 57 H -7.3522 -2.2846 -0.7006 H 1 UNL1111111111 0.1524 58 H -5.9144 -3.1822 -1.2290 H 1 UNL1111111111 0.1399 59 H -6.4724 -1.7575 -2.1281 H 1 UNL1111111111 0.1601 60 H -5.8251 0.3748 2.1074 H 1 UNL1111111111 0.1540 61 H -7.3645 -0.3852 1.6457 H 1 UNL1111111111 0.1524 62 H 1.3929 1.2851 2.3386 H 1 UNL1111111111 0.1449 63 H 1.8084 -3.6260 0.0133 H 1 UNL1111111111 0.1446 64 H 1.6145 -3.0065 1.6693 H 1 UNL1111111111 0.1482 65 H 3.1643 -2.8746 0.8440 H 1 UNL1111111111 0.1498 66 H 3.6186 0.5091 2.2839 H 1 UNL1111111111 0.1539 67 H 3.8043 -1.2090 1.9731 H 1 UNL1111111111 0.1641 68 H 4.4266 -1.9523 -0.5699 H 1 UNL1111111111 0.1511 69 H 4.5147 -0.6745 -1.7851 H 1 UNL1111111111 0.1577 70 H 4.0192 1.0892 -0.1156 H 1 UNL1111111111 0.1432 71 H -7.7861 1.9680 2.3741 H 1 UNL1111111111 0.1344 72 H -6.5671 2.5743 1.2427 H 1 UNL1111111111 0.1527 73 H -9.1738 1.0884 0.4766 H 1 UNL1111111111 0.1415 74 H -8.4339 1.4125 -1.8874 H 1 UNL1111111111 0.1312 75 H -6.9471 2.2791 -1.3370 H 1 UNL1111111111 0.1333 76 H -8.2788 4.0184 0.0093 H 1 UNL1111111111 0.1479 77 H -9.5057 3.4971 1.1673 H 1 UNL1111111111 0.1452 78 H -9.7878 3.2968 -0.5649 H 1 UNL1111111111 0.1438 79 H 7.9261 0.4854 1.4960 H 1 UNL1111111111 0.1768 80 H 8.1131 -0.8064 0.3075 H 1 UNL1111111111 0.1760 81 H 8.8098 0.9819 -1.4385 H 1 UNL1111111111 0.1572 82 H 8.7516 2.1946 -0.1642 H 1 UNL1111111111 0.1493 83 H 10.4755 0.8693 1.1740 H 1 UNL1111111111 0.1366 84 H 10.5353 -0.3400 -0.1111 H 1 UNL1111111111 0.1369 85 H 11.2252 2.6560 -0.4493 H 1 UNL1111111111 0.1356 86 H 11.2417 1.4745 -1.7616 H 1 UNL1111111111 0.1367 87 H 13.0093 0.1312 -0.5382 H 1 UNL1111111111 0.1421 88 H 13.5499 1.7893 -0.8179 H 1 UNL1111111111 0.1415 89 H 12.9883 1.3030 0.7848 H 1 UNL1111111111 0.1418 @BOND 1 1 9 1 2 1 16 1 3 2 16 1 4 2 30 1 5 3 27 1 6 3 32 1 7 4 32 2 8 5 6 1 9 5 7 1 10 5 12 1 11 5 17 1 12 6 8 1 13 6 11 1 14 6 38 1 15 7 9 1 16 7 13 1 17 7 39 1 18 8 10 1 19 8 18 1 20 8 40 1 21 9 11 1 22 9 41 1 23 10 14 1 24 10 15 1 25 10 42 1 26 11 43 1 27 11 44 1 28 12 14 1 29 12 45 1 30 12 46 1 31 13 16 1 32 13 21 1 33 13 47 1 34 14 48 1 35 14 49 1 36 15 19 1 37 15 20 1 38 15 24 1 39 16 22 1 40 17 50 1 41 17 51 1 42 17 52 1 43 18 23 1 44 18 53 1 45 18 54 1 46 19 23 2 47 19 25 1 48 20 26 1 49 20 55 1 50 20 56 1 51 21 57 1 52 21 58 1 53 21 59 1 54 22 28 1 55 22 60 1 56 22 61 1 57 23 62 1 58 24 63 1 59 24 64 1 60 24 65 1 61 25 27 1 62 25 66 1 63 25 67 1 64 26 27 1 65 26 68 1 66 26 69 1 67 27 70 1 68 28 29 1 69 28 71 1 70 28 72 1 71 29 30 1 72 29 31 1 73 29 73 1 74 30 74 1 75 30 75 1 76 31 76 1 77 31 77 1 78 31 78 1 79 32 33 1 80 33 34 1 81 33 79 1 82 33 80 1 83 34 35 1 84 34 81 1 85 34 82 1 86 35 36 1 87 35 83 1 88 35 84 1 89 36 37 1 90 36 85 1 91 36 86 1 92 37 87 1 93 37 88 1 94 37 89 1