@MOLECULE n-[1-(3-benzyl-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1h)-yl)-1-oxo-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide 77 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.5981 0.0070 -2.2002 O.2 1 UNL1 -0.4667 2 O -4.4681 3.0624 2.0152 O.2 1 UNL1 -0.4949 3 O -1.9858 -0.9902 1.3861 O.2 1 UNL1 -0.4885 4 O 0.6045 -0.1586 -1.8689 O.2 1 UNL1 -0.5228 5 N -3.9987 3.0261 -0.1953 N.am 1 UNL1 -0.4680 6 N 4.2929 -2.4365 -1.0569 N.3 1 UNL1 -0.4183 7 N -3.1587 0.3572 0.0105 N.am 1 UNL1 -0.5688 8 N -0.2511 -1.7798 -0.5496 N.am 1 UNL1 -0.6053 9 N 8.3900 1.2013 1.3694 N.ar 1 UNL1 -0.3847 10 CA -3.9115 2.2419 -1.4363 C.3 1 UNL1 -0.0079 11 C 5.0926 -1.2092 -0.7783 C.3 1 UNL1 0.0537 12 CB -5.2428 2.4765 -2.1843 C.3 1 UNL1 -0.2810 13 CD -4.8222 4.2219 -0.4849 C.3 1 UNL1 -0.0729 14 CG -5.7522 3.8330 -1.6609 C.3 1 UNL1 -0.3016 15 CA -3.8449 0.9182 1.1822 C.3 1 UNL1 0.0123 16 C 4.2425 -0.0533 -0.2624 C.2 1 UNL1 -0.0411 17 C 6.1907 -1.6185 0.2643 C.3 1 UNL1 -0.2605 18 C -3.5850 0.7681 -1.2643 C.2 1 UNL1 0.5700 19 C 2.1734 -1.3616 -0.4898 C.3 1 UNL1 -0.2023 20 C -4.1394 2.4162 1.0447 C.2 1 UNL1 0.5362 21 C 2.9470 -2.1203 -1.5907 C.3 1 UNL1 -0.1077 22 C 6.9574 -0.4236 0.6654 C.ar 1 UNL1 -0.0957 23 C 5.0150 1.1291 0.1223 C.ar 1 UNL1 0.0321 24 C 2.9115 -0.1131 -0.1368 C.2 1 UNL1 -0.1385 25 C 6.3108 0.8502 0.5666 C.ar 1 UNL1 -0.1093 26 CB -5.2240 0.2477 1.4165 C.3 1 UNL1 -0.3179 27 C -2.2605 -0.7123 0.2431 C.2 1 UNL1 0.5717 28 CA -1.6182 -1.4495 -0.9439 C.3 1 UNL1 0.0577 29 C 0.7995 -1.0145 -1.0324 C.2 0 ACE0 0.5771 30 C 7.2120 1.8529 1.0054 C.ar 1 UNL1 0.1177 31 C 5.0033 -3.3209 -2.0082 C.3 1 UNL1 -0.2794 32 C 8.2254 -0.1841 1.1584 C.ar 1 UNL1 -0.0521 33 C 4.6263 2.4567 0.1139 C.ar 1 UNL1 -0.1953 34 CG -5.1246 -1.2458 1.4175 C.ar 1 UNL1 0.0053 35 C 6.8047 3.1967 0.9955 C.ar 1 UNL1 -0.2192 36 C 5.5216 3.4645 0.5477 C.ar 1 UNL1 -0.1028 37 CB -2.4412 -2.7131 -1.1932 C.3 1 UNL1 -0.4708 38 CD1 -5.6449 -1.9796 0.3499 C.ar 1 UNL1 -0.1693 39 CD2 -4.5043 -1.9081 2.4796 C.ar 1 UNL1 -0.1370 40 CE1 -5.5392 -3.3690 0.3424 C.ar 1 UNL1 -0.1494 41 CE2 -4.4002 -3.2967 2.4683 C.ar 1 UNL1 -0.1407 42 CZ -4.9160 -4.0287 1.3995 C.ar 1 UNL1 -0.1621 43 H -0.1445 -2.4167 0.2263 H 1 UNL1 0.3231 44 H 9.2086 1.6342 1.7194 H 1 UNL1 0.3100 45 HA -3.0528 2.6781 -2.0354 H 1 UNL1 0.1912 46 H 5.6124 -0.8410 -1.7051 H 1 UNL1 0.1332 47 HB1 -5.9675 1.6689 -1.9846 H 1 UNL1 0.1532 48 HB2 -5.0924 2.4814 -3.2764 H 1 UNL1 0.1597 49 HD1 -4.1399 5.0541 -0.7606 H 1 UNL1 0.1500 50 HD2 -5.3853 4.5491 0.4144 H 1 UNL1 0.1648 51 HG1 -6.8011 3.7632 -1.3298 H 1 UNL1 0.1484 52 HG2 -5.7292 4.6025 -2.4492 H 1 UNL1 0.1481 53 HA -3.1893 0.7659 2.0927 H 1 UNL1 0.2125 54 H 6.8401 -2.4054 -0.1603 H 1 UNL1 0.1471 55 H 5.6908 -2.0794 1.1451 H 1 UNL1 0.1741 56 H 2.1153 -2.0105 0.4243 H 1 UNL1 0.1825 57 H 2.4296 -3.0733 -1.8323 H 1 UNL1 0.1398 58 H 2.9739 -1.5111 -2.5214 H 1 UNL1 0.1391 59 H 2.3154 0.7228 0.2238 H 1 UNL1 0.1677 60 HB1 -5.9522 0.5929 0.6554 H 1 UNL1 0.1526 61 HB2 -5.6306 0.6076 2.3900 H 1 UNL1 0.1826 62 HA -1.5869 -0.8128 -1.8774 H 1 UNL1 0.2114 63 H 5.9761 -3.6123 -1.5797 H 1 UNL1 0.1464 64 H 5.1792 -2.8761 -2.9992 H 1 UNL1 0.1226 65 H 4.4227 -4.2493 -2.1377 H 1 UNL1 0.1439 66 H 9.0217 -0.8661 1.3794 H 1 UNL1 0.1646 67 H 3.6350 2.7415 -0.2304 H 1 UNL1 0.1628 68 H 7.4676 3.9871 1.3240 H 1 UNL1 0.1540 69 H 5.1743 4.4980 0.5239 H 1 UNL1 0.1483 70 HB1 -2.5621 -3.3223 -0.2883 H 1 UNL1 0.1610 71 HB2 -1.9740 -3.3410 -1.9624 H 1 UNL1 0.1675 72 HB3 -3.4494 -2.4537 -1.5524 H 1 UNL1 0.1751 73 HD1 -6.1285 -1.4722 -0.4819 H 1 UNL1 0.1504 74 HD2 -4.0819 -1.3375 3.3063 H 1 UNL1 0.1624 75 HE1 -5.9450 -3.9386 -0.4911 H 1 UNL1 0.1481 76 HE2 -3.9088 -3.8095 3.2931 H 1 UNL1 0.1510 77 HZ -4.8337 -5.1129 1.3918 H 1 UNL1 0.1491 @BOND 1 48 12 1 2 64 31 1 3 58 21 1 4 52 14 1 5 1 18 2 6 12 47 1 7 12 14 1 8 12 10 1 9 65 31 1 10 45 10 1 11 31 63 1 12 31 6 1 13 71 37 1 14 62 28 1 15 4 29 2 16 57 21 1 17 46 11 1 18 14 51 1 19 14 13 1 20 21 6 1 21 21 19 1 22 72 37 1 23 10 18 1 24 10 5 1 25 18 7 am 26 37 28 1 27 37 70 1 28 6 11 1 29 29 8 am 30 29 19 1 31 28 8 1 32 28 27 1 33 11 16 1 34 11 17 1 35 49 13 1 36 8 43 1 37 75 40 1 38 19 24 1 39 19 56 1 40 13 5 1 41 13 50 1 42 73 38 1 43 16 24 2 44 16 23 1 45 67 33 1 46 5 20 am 47 54 17 1 48 24 59 1 49 7 27 am 50 7 15 1 51 33 23 ar 52 33 36 ar 53 23 25 ar 54 27 3 2 55 17 22 1 56 17 55 1 57 40 38 ar 58 40 42 ar 59 38 34 ar 60 69 36 1 61 36 35 ar 62 25 22 ar 63 25 30 ar 64 60 26 1 65 22 32 ar 66 35 30 ar 67 35 68 1 68 30 9 ar 69 20 15 1 70 20 2 2 71 32 9 ar 72 32 66 1 73 15 26 1 74 15 53 1 75 9 44 1 76 77 42 1 77 42 41 ar 78 26 34 1 79 26 61 1 80 34 39 ar 81 41 39 ar 82 41 76 1 83 39 74 1