@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 42 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.6715 2.1568 -0.9835 O.2 1 UNK1 -0.4028 2 O -5.9115 1.1030 2.1175 O.2 2 PHE2 -0.3575 3 O -3.0447 -1.5485 -0.8922 O.2 1 UNK1 -0.3891 4 O 0.3891 0.5032 -2.8688 O.2 1 UNK1 -0.3495 5 N -4.4804 2.6609 1.2974 N.ar 1 UNK1 -0.5549 6 N 4.5947 0.4105 -2.4960 N.pl3 1 UNK1 -0.4856 7 N -3.1645 0.6175 -0.2214 N.ar 2 PHE2 -0.5026 8 N -0.0118 -0.3862 -0.8222 N.ar 1 UNK1 -0.3335 9 N 8.7037 -0.6091 1.8490 N.2 1 UNK1 -0.3401 10 C -3.3436 2.9521 0.4604 C.ar 1 UNK1 0.0169 11 C 5.2363 0.1008 -1.2632 C.3 1 UNK1 -0.0363 12 C -3.1364 4.3242 0.6324 C.ar 1 UNK1 -0.0129 13 C -4.9775 3.8048 1.9960 C.ar 1 UNK1 0.4475 14 C -4.0143 4.8421 1.4714 C.ar 1 UNK1 -0.1498 15 CA -4.3812 0.3270 0.4622 C.ar 2 PHE2 0.0246 16 C 4.4001 -0.2658 -0.1299 C.2 1 UNK1 -0.0872 17 C 6.5981 0.1254 -1.0912 C.2 1 UNK1 0.0675 18 C -2.6471 1.9274 -0.3057 C.ar 1 UNK1 0.5790 19 C 2.3722 0.0472 -1.5501 C.2 1 UNK1 -0.4135 20 C -5.0037 1.3443 1.3715 C.ar 2 PHE2 0.5826 21 C 3.1118 0.4006 -2.6759 C.2 1 UNK1 0.2394 22 C 7.3137 -0.1524 0.0017 C.2 1 UNK1 -0.1724 23 C 5.0522 -0.5897 1.1075 C.ar 1 UNK1 0.0394 24 C 3.0735 -0.2545 -0.3976 C.2 1 UNK1 0.2013 25 C 6.4562 -0.5257 1.1356 C.ar 1 UNK1 -0.1086 26 CB -4.9872 -0.8269 0.3403 C.1 2 PHE2 0.0281 27 C -2.4909 -0.4814 -0.8627 C.2 1 UNK1 0.6269 28 C -1.1944 -0.1718 -1.4498 C.ar 1 UNK1 -0.1676 29 C 0.9619 0.0174 -1.6508 C.ar 1 UNK1 0.3645 30 C 7.3427 -0.8050 2.2716 C.ar 1 UNK1 0.0931 31 C 5.1329 0.7295 -3.6258 C.3 1 UNK1 0.7569 32 C 8.6148 -0.2586 0.6149 C.2 1 UNK1 0.2698 33 C 4.5507 -0.9742 2.3536 C.ar 1 UNK1 0.0557 34 CG -5.6535 -2.0269 0.2444 C.2 2 PHE2 0.0148 35 C 6.6627 -1.1637 3.3937 C.ar 1 UNK1 0.0675 36 C 5.3342 -1.2257 3.3681 C.ar 1 UNK1 -0.0393 37 C -0.9168 0.4434 -2.8337 C.ar 1 UNK1 0.3771 38 CD1 -6.6524 -2.3284 -0.6930 C.2 2 PHE2 0.0410 39 CD2 -5.4275 -3.1444 1.0626 C.2 2 PHE2 0.0634 40 CE1 -7.2727 -3.4868 -0.7852 C.2 2 PHE2 -0.0610 41 CE2 -6.0595 -4.2959 0.9532 C.2 2 PHE2 -0.0586 42 CZ -6.9958 -4.4997 0.0312 C.3 2 PHE2 0.0659 @BOND 1 31 6 1 2 4 37 ar 3 4 29 ar 4 37 28 ar 5 21 6 1 6 21 19 2 7 6 11 1 8 29 19 1 9 29 8 ar 10 19 24 1 11 28 27 1 12 28 8 ar 13 11 17 1 14 11 16 1 15 17 22 2 16 1 18 2 17 3 27 2 18 27 7 am 19 40 38 2 20 40 42 1 21 38 34 1 22 24 16 2 23 18 7 ar 24 18 10 ar 25 7 15 ar 26 16 23 1 27 22 32 1 28 22 25 1 29 42 41 1 30 34 26 2 31 34 39 1 32 26 15 2 33 10 12 ar 34 10 5 ar 35 15 20 ar 36 32 9 2 37 12 14 ar 38 41 39 2 39 23 25 ar 40 23 33 ar 41 25 30 ar 42 5 20 ar 43 5 13 ar 44 20 2 2 45 14 13 ar 46 9 30 1 47 30 35 ar 48 33 36 ar 49 36 35 ar