@MOLECULE veratridine 99 106 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4962 0.2574 -0.9774 O.3 1 UNL11 -0.5219 2 O -1.4548 2.1625 -1.5534 O.3 1 UNL11 -0.5533 3 O -2.3296 -0.2026 -1.7309 O.3 1 UNL11 -0.5653 4 O 2.2278 1.5113 -1.7704 O.3 1 UNL11 -0.5354 5 O -4.7797 0.8216 -1.9470 O.3 1 UNL11 -0.5799 6 O 3.8992 -0.7273 -0.8989 O.3 1 UNL11 -0.4465 7 O -5.1038 3.2906 0.4505 O.3 1 UNL11 -0.5865 8 O -6.2751 1.0307 1.2898 O.3 1 UNL11 -0.6081 9 O 4.4843 -2.6391 -1.9282 O.2 1 UNL11 -0.5045 10 O 7.9424 1.4871 0.7445 O.3 1 UNL11 -0.3314 11 O 9.8857 -0.6507 0.8107 O.3 1 UNL11 -0.2991 12 N -5.5752 -1.5558 0.4458 N.3 1 UNL11 -0.4570 13 C -0.0195 0.2366 0.3714 C.3 1 UNL11 0.2643 14 C 1.2094 -0.1227 1.2394 C.3 1 UNL11 0.0108 15 C -0.5565 1.6586 0.6557 C.3 1 UNL11 -0.2369 16 C -1.8085 1.7205 -0.2672 C.3 1 UNL11 0.2442 17 C -2.3130 0.2241 -0.3846 C.3 1 UNL11 0.2481 18 C 2.2208 0.8549 0.5581 C.3 1 UNL11 -0.1659 19 C -1.2579 -0.6464 0.3448 C.3 1 UNL11 -0.3830 20 C 1.9131 0.4768 -0.9109 C.3 1 UNL11 0.4531 21 C -3.7472 0.0581 0.1309 C.3 1 UNL11 -0.2156 22 C 0.4929 2.7315 0.3689 C.3 1 UNL11 -0.2641 23 C 1.8987 2.3228 0.8452 C.3 1 UNL11 -0.2685 24 C -4.7159 1.0490 -0.5560 C.3 1 UNL11 0.1882 25 C 1.6906 -1.5745 1.0211 C.3 1 UNL11 -0.2836 26 C -2.8565 2.6773 0.2673 C.3 1 UNL11 -0.3617 27 C -4.2502 2.5263 -0.3690 C.3 1 UNL11 0.1390 28 C 2.5397 -0.8925 -1.2884 C.3 1 UNL11 0.0665 29 C 1.0121 0.1046 2.7289 C.3 1 UNL11 -0.4594 30 C 1.8594 -1.9777 -0.4512 C.3 1 UNL11 -0.3080 31 C -6.1872 0.7580 -0.0999 C.3 1 UNL11 0.2930 32 C -4.2114 -1.3863 -0.1243 C.3 1 UNL11 -0.1184 33 C -6.5441 -0.7468 -0.3454 C.3 1 UNL11 -0.0160 34 C -7.1760 1.6827 -0.7959 C.3 1 UNL11 -0.4834 35 C -7.9874 -1.0074 0.1254 C.3 1 UNL11 -0.2832 36 C -5.9002 -3.0047 0.4572 C.3 1 UNL11 -0.1213 37 C -7.3277 -3.2853 0.9711 C.3 1 UNL11 -0.0870 38 C -8.3278 -2.4972 0.1146 C.3 1 UNL11 -0.2818 39 C 4.7969 -1.6803 -1.2697 C.2 1 UNL11 0.6285 40 C -7.4549 -2.9445 2.4578 C.3 1 UNL11 -0.4464 41 C 6.1184 -1.3384 -0.7269 C.ar 1 UNL11 -0.1917 42 C 6.3766 -0.0609 -0.2274 C.ar 1 UNL11 -0.0962 43 C 7.1098 -2.3247 -0.7119 C.ar 1 UNL11 -0.0449 44 C 7.6257 0.2227 0.3130 C.ar 1 UNL11 0.0400 45 C 8.3622 -2.0413 -0.1889 C.ar 1 UNL11 -0.2580 46 C 8.6304 -0.7624 0.3293 C.ar 1 UNL11 0.2331 47 C 7.0875 1.9666 1.7798 C.3 1 UNL11 -0.1991 48 C 10.3583 0.6434 1.1715 C.3 1 UNL11 -0.1917 49 H -0.8741 1.7271 1.7192 H 1 UNL11 0.1547 50 H 3.2691 0.6291 0.8328 H 1 UNL11 0.1662 51 H -1.5706 -0.9266 1.3620 H 1 UNL11 0.1627 52 H -1.0898 -1.5894 -0.2063 H 1 UNL11 0.1799 53 H -3.7653 0.2604 1.2300 H 1 UNL11 0.1650 54 H 0.5443 2.9501 -0.7212 H 1 UNL11 0.1679 55 H 0.1955 3.6877 0.8377 H 1 UNL11 0.1403 56 H 2.0122 2.5251 1.9256 H 1 UNL11 0.1339 57 H 2.6485 2.9625 0.3336 H 1 UNL11 0.1548 58 H 0.9863 -2.2740 1.5098 H 1 UNL11 0.1432 59 H 2.6590 -1.7043 1.5439 H 1 UNL11 0.1485 60 H -2.9544 2.5762 1.3663 H 1 UNL11 0.1578 61 H -2.5160 3.7230 0.1003 H 1 UNL11 0.1754 62 H -4.2968 3.0448 -1.3580 H 1 UNL11 0.1635 63 H 2.4939 -1.1106 -2.3745 H 1 UNL11 0.1492 64 H 1.9314 -0.1130 3.2873 H 1 UNL11 0.1517 65 H 0.7384 1.1405 2.9640 H 1 UNL11 0.1564 66 H 0.2213 -0.5405 3.1310 H 1 UNL11 0.1512 67 H 0.8690 -2.2028 -0.9000 H 1 UNL11 0.1637 68 H 2.4386 -2.9217 -0.5194 H 1 UNL11 0.1670 69 H -3.5227 -2.0972 0.3789 H 1 UNL11 0.1357 70 H -4.1708 -1.6108 -1.2154 H 1 UNL11 0.1497 71 H -6.4622 -0.9560 -1.4426 H 1 UNL11 0.1456 72 H -0.5434 1.8429 -1.7775 H 1 UNL11 0.3389 73 H -1.5105 0.0941 -2.1916 H 1 UNL11 0.3440 74 H 2.1924 1.2367 -2.7121 H 1 UNL11 0.3306 75 H -3.8733 0.5936 -2.2762 H 1 UNL11 0.3575 76 H -6.8797 2.7405 -0.7166 H 1 UNL11 0.1867 77 H -7.2297 1.4519 -1.8683 H 1 UNL11 0.1688 78 H -8.1768 1.6106 -0.3577 H 1 UNL11 0.1539 79 H -8.1285 -0.5939 1.1447 H 1 UNL11 0.1587 80 H -8.6938 -0.4591 -0.5264 H 1 UNL11 0.1417 81 H -5.1672 -3.4977 1.1339 H 1 UNL11 0.1350 82 H -5.7810 -3.4644 -0.5488 H 1 UNL11 0.1155 83 H -5.5553 2.7180 1.1124 H 1 UNL11 0.3509 84 H -5.9625 0.2476 1.8011 H 1 UNL11 0.3522 85 H -7.5296 -4.3774 0.8421 H 1 UNL11 0.1251 86 H -9.3568 -2.6537 0.4870 H 1 UNL11 0.1371 87 H -8.3183 -2.8821 -0.9228 H 1 UNL11 0.1356 88 H -7.1264 -1.9149 2.6532 H 1 UNL11 0.1597 89 H -8.4890 -3.0356 2.8038 H 1 UNL11 0.1404 90 H -6.8344 -3.6030 3.0733 H 1 UNL11 0.1367 91 H 5.6096 0.7177 -0.2651 H 1 UNL11 0.1846 92 H 6.8918 -3.3174 -1.1189 H 1 UNL11 0.1766 93 H 9.1487 -2.7947 -0.1720 H 1 UNL11 0.1814 94 H 7.1265 1.3064 2.6511 H 1 UNL11 0.1294 95 H 6.0600 2.0828 1.4207 H 1 UNL11 0.1369 96 H 7.5226 2.9465 2.0119 H 1 UNL11 0.1469 97 H 9.8368 1.0114 2.0598 H 1 UNL11 0.1401 98 H 10.2577 1.3463 0.3371 H 1 UNL11 0.1481 99 H 11.4160 0.4448 1.3909 H 1 UNL11 0.1491 @BOND 1 1 13 1 2 1 20 1 3 2 16 1 4 2 72 1 5 3 17 1 6 3 73 1 7 4 20 1 8 4 74 1 9 5 24 1 10 5 75 1 11 6 28 1 12 6 39 1 13 7 27 1 14 7 83 1 15 8 31 1 16 8 84 1 17 9 39 2 18 10 44 1 19 10 47 1 20 11 46 1 21 11 48 1 22 12 32 1 23 12 33 1 24 12 36 1 25 13 14 1 26 13 19 1 27 14 18 1 28 14 25 1 29 14 29 1 30 15 13 1 31 15 22 1 32 15 49 1 33 16 15 1 34 16 26 1 35 17 16 1 36 17 19 1 37 18 20 1 38 18 23 1 39 18 50 1 40 19 51 1 41 19 52 1 42 20 28 1 43 21 17 1 44 21 32 1 45 21 53 1 46 22 23 1 47 22 54 1 48 22 55 1 49 23 56 1 50 23 57 1 51 24 21 1 52 25 30 1 53 25 58 1 54 25 59 1 55 26 27 1 56 26 60 1 57 26 61 1 58 27 24 1 59 27 62 1 60 28 30 1 61 28 63 1 62 29 64 1 63 29 65 1 64 29 66 1 65 30 67 1 66 30 68 1 67 31 24 1 68 31 34 1 69 32 69 1 70 32 70 1 71 33 31 1 72 33 35 1 73 33 71 1 74 34 76 1 75 34 77 1 76 34 78 1 77 35 38 1 78 35 79 1 79 35 80 1 80 36 37 1 81 36 81 1 82 36 82 1 83 37 38 1 84 37 40 1 85 37 85 1 86 38 86 1 87 38 87 1 88 39 41 1 89 40 88 1 90 40 89 1 91 40 90 1 92 41 42 ar 93 41 43 ar 94 42 44 ar 95 42 91 1 96 43 45 ar 97 43 92 1 98 44 46 ar 99 45 46 ar 100 45 93 1 101 47 94 1 102 47 95 1 103 47 96 1 104 48 97 1 105 48 98 1 106 48 99 1