@MOLECULE neriifolin 84 89 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3435 -1.5259 0.1347 O.3 1 UNL1111111111 -0.5787 2 O 3.4137 -0.8455 0.5797 O.3 1 UNL1111111111 -0.4986 3 O -8.5482 0.8945 -0.2518 O.3 1 UNL1111111111 -0.4009 4 O 4.7367 0.9346 1.2331 O.3 1 UNL1111111111 -0.4583 5 O -9.0927 -1.1211 0.5476 O.2 1 UNL1111111111 -0.4284 6 O 5.0198 -0.8425 -1.4063 O.3 1 UNL1111111111 -0.5597 7 O 7.9119 -0.7460 0.5884 O.3 1 UNL1111111111 -0.4001 8 O 7.4642 2.1448 -0.7260 O.3 1 UNL1111111111 -0.5509 9 C -3.3756 -0.4901 0.1767 C.3 1 UNL1111111111 0.2825 10 C -2.0656 -1.0753 -0.3929 C.3 1 UNL1111111111 -0.1796 11 C -0.9813 0.0066 -0.5425 C.3 1 UNL1111111111 -0.1230 12 C -3.9038 0.7636 -0.5863 C.3 1 UNL1111111111 0.0311 13 C 0.3531 -0.5869 -1.0634 C.3 1 UNL1111111111 0.0678 14 C 0.8122 -1.7531 -0.1467 C.3 1 UNL1111111111 -0.1060 15 C -1.5267 1.1123 -1.4618 C.3 1 UNL1111111111 -0.2854 16 C -2.7548 1.7657 -0.8255 C.3 1 UNL1111111111 -0.2978 17 C -4.8938 1.4221 0.4306 C.3 1 UNL1111111111 -0.1435 18 C -1.5951 -2.2361 0.4943 C.3 1 UNL1111111111 -0.2712 19 C -3.3535 -0.0900 1.6663 C.3 1 UNL1111111111 -0.3004 20 C -0.2837 -2.8258 -0.0279 C.3 1 UNL1111111111 -0.2836 21 C -4.2907 1.1184 1.8247 C.3 1 UNL1111111111 -0.2614 22 C 1.4670 0.4889 -1.0874 C.3 1 UNL1111111111 -0.2813 23 C 1.2250 -1.2740 1.2564 C.3 1 UNL1111111111 -0.3183 24 C -4.5672 0.4043 -1.9107 C.3 1 UNL1111111111 -0.4661 25 C 0.2097 -1.1107 -2.5054 C.3 1 UNL1111111111 -0.4672 26 C 1.8584 0.9810 0.3054 C.3 1 UNL1111111111 -0.3214 27 C 2.3072 -0.1888 1.1877 C.3 1 UNL1111111111 0.1660 28 C -6.2705 0.8876 0.3189 C.2 1 UNL1111111111 0.0421 29 C -7.3677 1.7034 -0.3342 C.3 1 UNL1111111111 -0.0812 30 C -6.7963 -0.2771 0.7342 C.2 1 UNL1111111111 -0.3082 31 C 4.6997 -0.4416 0.9950 C.3 1 UNL1111111111 0.2798 32 C -8.2314 -0.3081 0.3877 C.2 1 UNL1111111111 0.5826 33 C 5.6249 -0.9601 -0.1336 C.3 1 UNL1111111111 0.0486 34 C 6.9424 -0.1688 -0.2694 C.3 1 UNL1111111111 0.0176 35 C 5.3588 1.7344 0.2335 C.3 1 UNL1111111111 0.1323 36 C 6.8386 1.2913 0.2105 C.3 1 UNL1111111111 0.0707 37 C 5.1976 3.1624 0.7293 C.3 1 UNL1111111111 -0.4625 38 C 8.6353 -1.8169 0.0122 C.3 1 UNL1111111111 -0.1928 39 H -2.2936 -1.4832 -1.4093 H 1 UNL1111111111 0.1419 40 H -0.7812 0.4491 0.4630 H 1 UNL1111111111 0.1402 41 H 1.7136 -2.2198 -0.6180 H 1 UNL1111111111 0.1426 42 H -1.7797 0.7022 -2.4562 H 1 UNL1111111111 0.1423 43 H -0.7507 1.8806 -1.6406 H 1 UNL1111111111 0.1417 44 H -2.4567 2.2315 0.1348 H 1 UNL1111111111 0.1434 45 H -3.1128 2.5944 -1.4648 H 1 UNL1111111111 0.1391 46 H -4.9124 2.5253 0.2625 H 1 UNL1111111111 0.1426 47 H -1.4667 -1.9005 1.5397 H 1 UNL1111111111 0.1374 48 H -2.3816 -3.0163 0.5324 H 1 UNL1111111111 0.1501 49 H -3.6940 -0.9437 2.2835 H 1 UNL1111111111 0.1663 50 H -2.3312 0.1504 1.9965 H 1 UNL1111111111 0.1419 51 H -0.4472 -3.3036 -1.0119 H 1 UNL1111111111 0.1384 52 H 0.0574 -3.6374 0.6418 H 1 UNL1111111111 0.1357 53 H -3.7408 1.9950 2.2045 H 1 UNL1111111111 0.1326 54 H -5.0820 0.9129 2.5657 H 1 UNL1111111111 0.1497 55 H 2.3631 0.0680 -1.5853 H 1 UNL1111111111 0.1406 56 H 1.1587 1.3436 -1.7162 H 1 UNL1111111111 0.1349 57 H 0.3525 -0.8811 1.8089 H 1 UNL1111111111 0.1462 58 H 1.6017 -2.1362 1.8397 H 1 UNL1111111111 0.1480 59 H -4.9471 1.2959 -2.4228 H 1 UNL1111111111 0.1493 60 H -5.4175 -0.2778 -1.7761 H 1 UNL1111111111 0.1596 61 H -3.8581 -0.0799 -2.5931 H 1 UNL1111111111 0.1507 62 H 0.0414 -0.2941 -3.2144 H 1 UNL1111111111 0.1445 63 H -0.6269 -1.8097 -2.6018 H 1 UNL1111111111 0.1479 64 H 1.1136 -1.6395 -2.8277 H 1 UNL1111111111 0.1460 65 H 1.0150 1.5083 0.7873 H 1 UNL1111111111 0.1413 66 H 2.6753 1.7249 0.2274 H 1 UNL1111111111 0.1568 67 H 2.5942 0.1630 2.2029 H 1 UNL1111111111 0.1215 68 H -4.4595 -1.8785 -0.7668 H 1 UNL1111111111 0.3173 69 H -7.1957 1.8967 -1.4060 H 1 UNL1111111111 0.1561 70 H -7.5961 2.6434 0.1945 H 1 UNL1111111111 0.1558 71 H -6.3119 -1.1063 1.2249 H 1 UNL1111111111 0.2107 72 H 4.9107 -0.8821 1.9947 H 1 UNL1111111111 0.1364 73 H 5.8276 -2.0453 0.0241 H 1 UNL1111111111 0.1465 74 H 7.2704 -0.1958 -1.3376 H 1 UNL1111111111 0.1658 75 H 4.8706 1.5682 -0.7520 H 1 UNL1111111111 0.1502 76 H 7.3172 1.4232 1.2070 H 1 UNL1111111111 0.1484 77 H 4.0347 -0.8688 -1.3136 H 1 UNL1111111111 0.3456 78 H 5.4845 3.2551 1.7850 H 1 UNL1111111111 0.1602 79 H 4.1611 3.5057 0.6417 H 1 UNL1111111111 0.1502 80 H 5.8362 3.8416 0.1455 H 1 UNL1111111111 0.1724 81 H 8.4286 1.9826 -0.7409 H 1 UNL1111111111 0.3201 82 H 9.2375 -1.4674 -0.8322 H 1 UNL1111111111 0.1230 83 H 7.9707 -2.6297 -0.2964 H 1 UNL1111111111 0.1266 84 H 9.2832 -2.1456 0.8352 H 1 UNL1111111111 0.1466 @BOND 1 1 9 1 2 1 68 1 3 2 27 1 4 2 31 1 5 3 29 1 6 3 32 1 7 4 31 1 8 4 35 1 9 5 32 2 10 6 33 1 11 6 77 1 12 7 34 1 13 7 38 1 14 8 36 1 15 8 81 1 16 9 10 1 17 9 12 1 18 9 19 1 19 10 11 1 20 10 18 1 21 10 39 1 22 11 13 1 23 11 15 1 24 11 40 1 25 12 16 1 26 12 17 1 27 12 24 1 28 13 14 1 29 13 22 1 30 13 25 1 31 14 20 1 32 14 23 1 33 14 41 1 34 15 16 1 35 15 42 1 36 15 43 1 37 16 44 1 38 16 45 1 39 17 21 1 40 17 28 1 41 17 46 1 42 18 20 1 43 18 47 1 44 18 48 1 45 19 21 1 46 19 49 1 47 19 50 1 48 20 51 1 49 20 52 1 50 21 53 1 51 21 54 1 52 22 26 1 53 22 55 1 54 22 56 1 55 23 27 1 56 23 57 1 57 23 58 1 58 24 59 1 59 24 60 1 60 24 61 1 61 25 62 1 62 25 63 1 63 25 64 1 64 26 27 1 65 26 65 1 66 26 66 1 67 27 67 1 68 28 29 1 69 28 30 2 70 29 69 1 71 29 70 1 72 30 32 1 73 30 71 1 74 31 33 1 75 31 72 1 76 33 34 1 77 33 73 1 78 34 36 1 79 34 74 1 80 35 36 1 81 35 37 1 82 35 75 1 83 36 76 1 84 37 78 1 85 37 79 1 86 37 80 1 87 38 82 1 88 38 83 1 89 38 84 1