@MOLECULE 4-[(8beta)-9,10-didehydroergolin-8-ylmethyl]-2,6-piperazinedione 45 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5851 1.2835 1.9999 O.2 1 UNL1111111111 -0.4734 2 O 6.2212 -0.6626 -2.0121 O.2 1 UNL1111111111 -0.4759 3 N -0.2958 1.9581 -0.4581 N.3 1 UNL1111111111 -0.5396 4 N 3.2751 -0.4780 -0.0409 N.3 1 UNL1111111111 -0.4027 5 N -6.1392 0.6913 -0.1377 N.ar 1 UNL1111111111 -0.3796 6 N 5.9292 0.3048 0.0014 N.am 1 UNL1111111111 -0.6247 7 C -1.5606 1.2118 -0.6442 C.3 1 UNL1111111111 0.0540 8 C 0.8901 -0.0573 0.4322 C.3 1 UNL1111111111 -0.1542 9 C -1.5760 -0.1449 0.0604 C.2 1 UNL1111111111 -0.0499 10 C -2.7152 2.1761 -0.2347 C.3 1 UNL1111111111 -0.2682 11 C 0.8742 1.0800 -0.6198 C.3 1 UNL1111111111 -0.1028 12 C -0.4523 -0.7098 0.5271 C.2 1 UNL1111111111 -0.2021 13 C -2.8765 -0.8065 0.1412 C.ar 1 UNL1111111111 0.0248 14 C 1.9428 -1.1199 0.0473 C.3 1 UNL1111111111 -0.1187 15 C -3.9972 1.4545 -0.1971 C.ar 1 UNL1111111111 -0.0947 16 C -3.9810 0.0379 -0.0001 C.ar 1 UNL1111111111 -0.1040 17 C -5.3223 -0.4254 0.0368 C.ar 1 UNL1111111111 0.1152 18 C -5.3232 1.8318 -0.2799 C.ar 1 UNL1111111111 -0.0452 19 C -3.1427 -2.1534 0.3271 C.ar 1 UNL1111111111 -0.1990 20 C 3.8540 -0.2241 1.2929 C.3 1 UNL1111111111 -0.2085 21 C 4.1956 -1.2700 -0.8783 C.3 1 UNL1111111111 -0.2072 22 C -5.5769 -1.7928 0.2268 C.ar 1 UNL1111111111 -0.2101 23 C -4.4775 -2.6235 0.3689 C.ar 1 UNL1111111111 -0.1058 24 C 5.1619 0.5353 1.1536 C.2 1 UNL1111111111 0.5923 25 C 5.5100 -0.5283 -1.0466 C.2 1 UNL1111111111 0.5927 26 H -1.6573 1.0010 -1.7471 H 1 UNL1111111111 0.1611 27 H 1.1398 0.3800 1.4312 H 1 UNL1111111111 0.1485 28 H -2.7342 3.0259 -0.9489 H 1 UNL1111111111 0.1667 29 H -2.5052 2.6222 0.7613 H 1 UNL1111111111 0.1564 30 H 1.7944 1.7003 -0.5459 H 1 UNL1111111111 0.1592 31 H 0.8702 0.6591 -1.6488 H 1 UNL1111111111 0.1487 32 H -0.4685 -1.6795 1.0195 H 1 UNL1111111111 0.1505 33 H -0.2726 2.4195 0.4521 H 1 UNL1111111111 0.2559 34 H 1.6781 -1.5416 -0.9479 H 1 UNL1111111111 0.1523 35 H 1.9197 -1.9661 0.7677 H 1 UNL1111111111 0.1237 36 H -5.7550 2.8029 -0.4229 H 1 UNL1111111111 0.1679 37 H -2.3327 -2.8682 0.4372 H 1 UNL1111111111 0.1538 38 H -7.1299 0.6874 -0.1510 H 1 UNL1111111111 0.3118 39 H 4.0267 -1.1387 1.9043 H 1 UNL1111111111 0.1548 40 H 3.1398 0.4136 1.8733 H 1 UNL1111111111 0.1883 41 H 3.7335 -1.3916 -1.8922 H 1 UNL1111111111 0.1890 42 H 4.4048 -2.2956 -0.4986 H 1 UNL1111111111 0.1533 43 H -6.5895 -2.1762 0.2605 H 1 UNL1111111111 0.1570 44 H -4.6364 -3.6921 0.5185 H 1 UNL1111111111 0.1495 45 H 6.8065 0.8195 -0.1074 H 1 UNL1111111111 0.3389 @BOND 1 1 24 2 2 2 25 2 3 3 7 1 4 3 11 1 5 3 33 1 6 4 14 1 7 4 20 1 8 4 21 1 9 5 17 ar 10 5 18 ar 11 5 38 1 12 6 24 am 13 6 25 am 14 6 45 1 15 7 9 1 16 7 10 1 17 7 26 1 18 8 11 1 19 8 12 1 20 8 14 1 21 8 27 1 22 9 12 2 23 9 13 1 24 10 15 1 25 10 28 1 26 10 29 1 27 11 30 1 28 11 31 1 29 12 32 1 30 13 16 ar 31 13 19 ar 32 14 34 1 33 14 35 1 34 15 16 ar 35 15 18 ar 36 16 17 ar 37 17 22 ar 38 18 36 1 39 19 23 ar 40 19 37 1 41 20 24 1 42 20 39 1 43 20 40 1 44 21 25 1 45 21 41 1 46 21 42 1 47 22 23 ar 48 22 43 1 49 23 44 1