@MOLECULE (8alpha,9beta)-6,8-dimethyl-2-(2-methyl-3-buten-2-yl)ergolin-9-yl acetate 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6772 0.3773 0.8120 O.3 1 UNL1111111111 -0.4434 2 O 4.8417 0.9792 0.7473 O.2 1 UNL1111111111 -0.5278 3 N 1.1729 -2.5224 -0.2712 N.3 1 UNL1111111111 -0.4227 4 N -2.8670 1.9185 -0.0475 N.ar 1 UNL1111111111 -0.3975 5 C 1.2270 -0.1582 -0.9297 C.3 1 UNL1111111111 -0.1674 6 C 0.5067 -1.2133 -0.0173 C.3 1 UNL1111111111 0.0647 7 C 2.7133 -0.0818 -0.5486 C.3 1 UNL1111111111 0.1273 8 C 3.4013 -1.4527 -0.5940 C.3 1 UNL1111111111 -0.1430 9 C -1.0153 -1.3174 -0.3347 C.3 1 UNL1111111111 -0.2762 10 C 0.5668 1.1845 -0.8334 C.ar 1 UNL1111111111 0.0636 11 C 2.5808 -2.4818 0.2077 C.3 1 UNL1111111111 -0.1234 12 C -1.6235 0.0241 -0.2550 C.ar 1 UNL1111111111 -0.1103 13 C -0.7924 1.1569 -0.5190 C.ar 1 UNL1111111111 -0.1160 14 C -2.8885 0.5083 0.0321 C.ar 1 UNL1111111111 0.0637 15 C -1.5797 2.3302 -0.3891 C.ar 1 UNL1111111111 0.1277 16 C 3.5886 -1.9024 -2.0436 C.3 1 UNL1111111111 -0.4437 17 C 0.4721 -3.6484 0.3862 C.3 1 UNL1111111111 -0.2787 18 C -4.1196 -0.2479 0.4300 C.3 1 UNL1111111111 0.0874 19 C 1.1329 2.4289 -1.0447 C.ar 1 UNL1111111111 -0.2285 20 C -0.9929 3.5873 -0.5991 C.ar 1 UNL1111111111 -0.2356 21 C 0.3532 3.6035 -0.9245 C.ar 1 UNL1111111111 -0.0920 22 C -4.0315 -0.5011 1.9447 C.3 1 UNL1111111111 -0.4470 23 C -5.4098 0.5328 0.1136 C.3 1 UNL1111111111 -0.4596 24 C -4.1704 -1.5211 -0.3833 C.2 1 UNL1111111111 -0.1178 25 C 3.7938 0.9258 1.3385 C.2 1 UNL1111111111 0.6333 26 C 3.4977 1.4139 2.7173 C.3 1 UNL1111111111 -0.5096 27 C -4.4123 -2.7369 0.1016 C.2 1 UNL1111111111 -0.3348 28 H 1.1520 -0.5193 -1.9903 H 1 UNL1111111111 0.1817 29 H 0.6176 -0.8862 1.0482 H 1 UNL1111111111 0.1336 30 H 3.2641 0.6643 -1.1629 H 1 UNL1111111111 0.1431 31 H 4.4086 -1.3551 -0.1135 H 1 UNL1111111111 0.1549 32 H -1.5089 -2.0171 0.3679 H 1 UNL1111111111 0.1524 33 H -1.1518 -1.7474 -1.3502 H 1 UNL1111111111 0.1665 34 H 3.0254 -3.4904 0.0644 H 1 UNL1111111111 0.1359 35 H 2.6491 -2.2442 1.2918 H 1 UNL1111111111 0.1180 36 H 4.2072 -2.8046 -2.0997 H 1 UNL1111111111 0.1430 37 H 2.6220 -2.1511 -2.5062 H 1 UNL1111111111 0.1663 38 H 4.0731 -1.1309 -2.6506 H 1 UNL1111111111 0.1437 39 H 0.2466 -3.4842 1.4500 H 1 UNL1111111111 0.1199 40 H 1.0764 -4.5654 0.2963 H 1 UNL1111111111 0.1389 41 H -0.4692 -3.8449 -0.1543 H 1 UNL1111111111 0.1488 42 H 2.1842 2.5281 -1.2984 H 1 UNL1111111111 0.1552 43 H -3.6469 2.5115 0.1007 H 1 UNL1111111111 0.3113 44 H -1.5682 4.4989 -0.5089 H 1 UNL1111111111 0.1521 45 H 0.8454 4.5609 -1.0968 H 1 UNL1111111111 0.1437 46 H -3.9180 0.4385 2.4972 H 1 UNL1111111111 0.1493 47 H -4.9279 -1.0028 2.3210 H 1 UNL1111111111 0.1462 48 H -3.1636 -1.1264 2.1888 H 1 UNL1111111111 0.1569 49 H -5.4307 0.8677 -0.9296 H 1 UNL1111111111 0.1530 50 H -6.2918 -0.1017 0.2683 H 1 UNL1111111111 0.1571 51 H -5.5280 1.4060 0.7617 H 1 UNL1111111111 0.1435 52 H -3.9961 -1.3581 -1.4498 H 1 UNL1111111111 0.1507 53 H 3.8458 0.6902 3.4694 H 1 UNL1111111111 0.1805 54 H 2.4190 1.5716 2.8810 H 1 UNL1111111111 0.1889 55 H 4.0143 2.3670 2.9088 H 1 UNL1111111111 0.1825 56 H -4.4548 -3.6195 -0.5181 H 1 UNL1111111111 0.1438 57 H -4.5878 -2.9567 1.1419 H 1 UNL1111111111 0.1459 @BOND 1 1 7 1 2 1 25 1 3 2 25 2 4 3 6 1 5 3 11 1 6 3 17 1 7 4 14 ar 8 4 15 ar 9 4 43 1 10 5 6 1 11 5 7 1 12 5 10 1 13 5 28 1 14 6 9 1 15 6 29 1 16 7 8 1 17 7 30 1 18 8 11 1 19 8 16 1 20 8 31 1 21 9 12 1 22 9 32 1 23 9 33 1 24 10 13 ar 25 10 19 ar 26 11 34 1 27 11 35 1 28 12 13 ar 29 12 14 ar 30 13 15 ar 31 14 18 1 32 15 20 ar 33 16 36 1 34 16 37 1 35 16 38 1 36 17 39 1 37 17 40 1 38 17 41 1 39 18 22 1 40 18 23 1 41 18 24 1 42 19 21 ar 43 19 42 1 44 20 21 ar 45 20 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 23 51 1 53 24 27 2 54 24 52 1 55 25 26 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1