@MOLECULE methysergide 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5153 1.0554 1.3071 O.2 1 UNL1111111111 -0.5090 2 O 5.6294 1.6760 -1.6900 O.3 1 UNL1111111111 -0.5405 3 N 0.0121 -2.4004 0.0292 N.3 1 UNL1111111111 -0.4026 4 N -5.5182 -0.0364 0.1164 N.ar 1 UNL1111111111 -0.2660 5 N 3.9386 0.0200 -0.1120 N.am 1 UNL1111111111 -0.6378 6 C -1.1261 -1.4866 0.3048 C.3 1 UNL1111111111 0.0559 7 C -0.8774 -0.0388 -0.1197 C.2 1 UNL1111111111 -0.0469 8 C -2.4436 -2.1147 -0.2377 C.3 1 UNL1111111111 -0.2638 9 C 1.5614 -0.4478 -0.3397 C.3 1 UNL1111111111 -0.2490 10 C 1.2716 -1.7559 0.4388 C.3 1 UNL1111111111 -0.1055 11 C -3.5723 -1.1841 -0.0517 C.ar 1 UNL1111111111 -0.1102 12 C -2.0386 0.8467 -0.0742 C.ar 1 UNL1111111111 0.0285 13 C -3.2845 0.2133 -0.0233 C.ar 1 UNL1111111111 -0.1062 14 C 0.3510 0.4199 -0.4004 C.2 1 UNL1111111111 -0.1555 15 C -4.5116 0.9231 0.0771 C.ar 1 UNL1111111111 0.1050 16 C -4.9462 -1.3169 0.0330 C.ar 1 UNL1111111111 -0.0529 17 C 0.0851 -2.8648 -1.3719 C.3 1 UNL1111111111 -0.2782 18 C 2.6757 0.2865 0.3854 C.2 1 UNL1111111111 0.5737 19 C -2.0352 2.2295 -0.0268 C.ar 1 UNL1111111111 -0.1906 20 C -4.4898 2.3275 0.1207 C.ar 1 UNL1111111111 -0.2108 21 C -3.2523 2.9449 0.0621 C.ar 1 UNL1111111111 -0.1090 22 CA 5.1189 0.6735 0.4665 C.3 1 UNL1111111111 0.0542 23 C -6.9355 0.2405 0.2118 C.3 1 UNL1111111111 -0.2359 24 C 6.3317 -0.2711 0.3665 C.3 1 UNL1111111111 -0.2870 25 C 5.3827 1.9771 -0.3314 C.3 1 UNL1111111111 -0.0390 26 C 6.1022 -1.5781 1.1204 C.3 1 UNL1111111111 -0.4328 27 H -1.2147 -1.4598 1.4334 H 1 UNL1111111111 0.1645 28 H -2.6132 -3.0850 0.2724 H 1 UNL1111111111 0.1608 29 H -2.3504 -2.3423 -1.3214 H 1 UNL1111111111 0.1576 30 H 1.8659 -0.6944 -1.3883 H 1 UNL1111111111 0.1613 31 H 2.1039 -2.4769 0.3100 H 1 UNL1111111111 0.1358 32 H 1.2038 -1.5394 1.5314 H 1 UNL1111111111 0.1631 33 H 0.5369 1.4580 -0.6719 H 1 UNL1111111111 0.1630 34 H -5.5532 -2.2002 0.0308 H 1 UNL1111111111 0.1644 35 H 1.0337 -3.3962 -1.5428 H 1 UNL1111111111 0.1372 36 H -0.0114 -2.0630 -2.1159 H 1 UNL1111111111 0.1300 37 H -0.7193 -3.6059 -1.5377 H 1 UNL1111111111 0.1471 38 H -1.1004 2.7823 -0.0406 H 1 UNL1111111111 0.1615 39 H -5.4062 2.8982 0.2014 H 1 UNL1111111111 0.1519 40 H -3.2004 4.0334 0.0956 H 1 UNL1111111111 0.1487 41 H 4.1040 -0.6745 -0.8202 H 1 UNL1111111111 0.3097 42 HA 4.9112 0.9320 1.5408 H 1 UNL1111111111 0.1672 43 H -7.5232 -0.6938 0.2513 H 1 UNL1111111111 0.1557 44 H -7.1594 0.8231 1.1246 H 1 UNL1111111111 0.1551 45 H -7.2820 0.8249 -0.6626 H 1 UNL1111111111 0.1541 46 H 6.5545 -0.4733 -0.7021 H 1 UNL1111111111 0.1540 47 H 7.2275 0.2457 0.7549 H 1 UNL1111111111 0.1475 48 H1 4.5278 2.6731 -0.2618 H 1 UNL1111111111 0.1342 49 H2 6.3066 2.4865 -0.0085 H 1 UNL1111111111 0.1426 50 H 5.2924 -2.1724 0.6731 H 1 UNL1111111111 0.1417 51 H 5.8289 -1.4002 2.1650 H 1 UNL1111111111 0.1498 52 H 7.0060 -2.2024 1.1168 H 1 UNL1111111111 0.1424 53 H 4.8341 1.2692 -2.0879 H 1 UNL1111111111 0.3110 @BOND 1 1 18 2 2 2 25 1 3 2 53 1 4 3 6 1 5 3 10 1 6 3 17 1 7 4 15 ar 8 4 16 ar 9 4 23 1 10 5 18 am 11 5 22 1 12 5 41 1 13 6 7 1 14 6 8 1 15 6 27 1 16 7 12 1 17 7 14 2 18 8 11 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 14 1 23 9 18 1 24 9 30 1 25 10 31 1 26 10 32 1 27 11 13 ar 28 11 16 ar 29 12 13 ar 30 12 19 ar 31 13 15 ar 32 14 33 1 33 15 20 ar 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 19 21 ar 39 19 38 1 40 20 21 ar 41 20 39 1 42 21 40 1 43 22 24 1 44 22 25 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 24 26 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 26 52 1