@MOLECULE (3s,10as)-2-[(2s)-2-cyclohexyl-2-{[(2s)-2-(methylamino)butanoyl]amino}acetyl]-n-[(4r)-3,4-dihydro-2h-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide 88 93 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7171 -2.2135 3.3291 C.3 1 UNL1111111111 -0.4313 2 C -4.3017 -2.6001 2.9094 C.3 1 UNL1111111111 -0.2607 3 C -4.2345 -2.8730 1.3914 C.3 1 UNL1111111111 -0.0218 4 N -4.9590 -4.1131 1.0734 N.3 1 UNL1111111111 -0.5062 5 C -4.9984 -4.3825 -0.3791 C.3 1 UNL1111111111 -0.2789 6 C -2.7456 -2.9940 1.0176 C.2 1 UNL1111111111 0.5275 7 O -2.1390 -4.0439 1.1140 O.2 1 UNL1111111111 -0.5630 8 N -2.1243 -1.8593 0.5498 N.am 1 UNL1111111111 -0.5908 9 C -0.7344 -1.9285 0.1036 C.3 1 UNL1111111111 -0.0077 10 C -0.5936 -2.1787 -1.4254 C.3 1 UNL1111111111 -0.1162 11 C -1.0131 -3.6148 -1.7721 C.3 1 UNL1111111111 -0.2727 12 C -0.7785 -3.8789 -3.2641 C.3 1 UNL1111111111 -0.2621 13 C -1.5607 -2.8719 -4.1192 C.3 1 UNL1111111111 -0.2654 14 C -1.1755 -1.4335 -3.7481 C.3 1 UNL1111111111 -0.2578 15 C -1.4112 -1.1765 -2.2536 C.3 1 UNL1111111111 -0.2717 16 C -0.0800 -0.5740 0.4083 C.2 1 UNL1111111111 0.5631 17 O -0.7572 0.4181 0.6049 O.2 1 UNL1111111111 -0.5734 18 N 1.3005 -0.4696 0.3032 N.am 1 UNL1111111111 -0.4929 19 C 2.1453 -1.5746 0.8082 C.3 1 UNL1111111111 -0.0890 20 C 3.5122 -1.5138 0.1013 C.3 1 UNL1111111111 0.0597 21 C 4.5895 -2.5125 0.6134 C.3 1 UNL1111111111 -0.2919 22 C 5.8188 -1.6514 0.7045 C.ar 1 UNL1111111111 -0.1115 23 C 7.1288 -2.0013 0.9353 C.ar 1 UNL1111111111 -0.1080 24 C 8.1021 -0.9888 0.9674 C.ar 1 UNL1111111111 -0.2184 25 C 7.7504 0.3419 0.7740 C.ar 1 UNL1111111111 -0.0849 26 C 6.4217 0.7206 0.5452 C.ar 1 UNL1111111111 -0.2699 27 C 5.4638 -0.2834 0.5182 C.ar 1 UNL1111111111 0.2093 28 N 4.0725 -0.1731 0.4316 N.pl3 1 UNL1111111111 -0.4476 29 C 3.3431 0.9081 -0.2097 C.3 1 UNL1111111111 -0.0914 30 C 1.8957 0.8806 0.3874 C.3 1 UNL1111111111 0.0011 31 C 1.1100 1.8984 -0.4769 C.2 1 UNL1111111111 0.5659 32 O 1.3230 2.0144 -1.6659 O.2 1 UNL1111111111 -0.5322 33 N 0.3353 2.7955 0.2249 N.am 1 UNL1111111111 -0.5786 34 C -0.3349 3.8961 -0.4910 C.3 1 UNL1111111111 0.1104 35 C 0.3167 5.2135 -0.0048 C.3 1 UNL1111111111 -0.3448 36 C -0.5528 6.3820 -0.4353 C.3 1 UNL1111111111 -0.0430 37 O -1.8448 6.3190 0.1668 O.3 1 UNL1111111111 -0.3375 38 C -2.4612 5.1084 0.1112 C.ar 1 UNL1111111111 0.2557 39 C -3.8253 5.1488 0.4271 C.ar 1 UNL1111111111 -0.2603 40 C -4.5502 3.9649 0.3908 C.ar 1 UNL1111111111 -0.0811 41 C -3.9300 2.7650 0.0354 C.ar 1 UNL1111111111 -0.2234 42 C -2.5711 2.7422 -0.2642 C.ar 1 UNL1111111111 -0.0739 43 C -1.8125 3.9115 -0.2086 C.ar 1 UNL1111111111 -0.2072 44 H -6.0142 -1.2445 2.9145 H 1 UNL1111111111 0.1417 45 H -6.4465 -2.9579 2.9762 H 1 UNL1111111111 0.1642 46 H -5.8075 -2.1536 4.4192 H 1 UNL1111111111 0.1406 47 H -3.5908 -1.7948 3.1788 H 1 UNL1111111111 0.1453 48 H -3.9691 -3.4979 3.4681 H 1 UNL1111111111 0.1501 49 H -4.7196 -2.0323 0.8323 H 1 UNL1111111111 0.1593 50 H -4.5509 -4.9070 1.5734 H 1 UNL1111111111 0.2703 51 H -5.4790 -3.5422 -0.9037 H 1 UNL1111111111 0.1439 52 H -4.0091 -4.5635 -0.8298 H 1 UNL1111111111 0.1290 53 H -5.6228 -5.2768 -0.5475 H 1 UNL1111111111 0.1506 54 H -2.5762 -0.9581 0.4730 H 1 UNL1111111111 0.3354 55 H -0.2257 -2.7680 0.6588 H 1 UNL1111111111 0.1829 56 H 0.4883 -2.0535 -1.6880 H 1 UNL1111111111 0.1519 57 H -0.4558 -4.3451 -1.1565 H 1 UNL1111111111 0.1421 58 H -2.0784 -3.7749 -1.5194 H 1 UNL1111111111 0.1435 59 H 0.3006 -3.8134 -3.4966 H 1 UNL1111111111 0.1356 60 H -1.0820 -4.9110 -3.5172 H 1 UNL1111111111 0.1284 61 H -1.3673 -3.0521 -5.1921 H 1 UNL1111111111 0.1269 62 H -2.6466 -3.0204 -3.9753 H 1 UNL1111111111 0.1336 63 H -0.1135 -1.2482 -3.9969 H 1 UNL1111111111 0.1399 64 H -1.7571 -0.7136 -4.3513 H 1 UNL1111111111 0.1327 65 H -2.4874 -1.2675 -2.0214 H 1 UNL1111111111 0.1393 66 H -1.1240 -0.1370 -2.0005 H 1 UNL1111111111 0.1481 67 H 2.2779 -1.4825 1.9120 H 1 UNL1111111111 0.1554 68 H 1.6637 -2.5552 0.6033 H 1 UNL1111111111 0.1526 69 H 3.3704 -1.6365 -1.0022 H 1 UNL1111111111 0.1455 70 H 4.3292 -2.9355 1.6001 H 1 UNL1111111111 0.1618 71 H 4.7208 -3.3625 -0.0757 H 1 UNL1111111111 0.1566 72 H 7.4149 -3.0391 1.0877 H 1 UNL1111111111 0.1519 73 H 9.1406 -1.2552 1.1439 H 1 UNL1111111111 0.1535 74 H 8.5208 1.1123 0.7968 H 1 UNL1111111111 0.1483 75 H 6.1581 1.7611 0.3994 H 1 UNL1111111111 0.1627 76 H 3.8173 1.8886 0.0089 H 1 UNL1111111111 0.1549 77 H 3.3025 0.8023 -1.3219 H 1 UNL1111111111 0.1691 78 H 1.9358 1.2098 1.4585 H 1 UNL1111111111 0.1604 79 H -0.0789 2.5168 1.1091 H 1 UNL1111111111 0.3297 80 H -0.1688 3.7779 -1.6016 H 1 UNL1111111111 0.1787 81 H 0.4230 5.1994 1.0984 H 1 UNL1111111111 0.1665 82 H 1.3419 5.3028 -0.4068 H 1 UNL1111111111 0.1635 83 H -0.1796 7.3557 -0.0665 H 1 UNL1111111111 0.1471 84 H -0.6937 6.4279 -1.5305 H 1 UNL1111111111 0.1340 85 H -4.2908 6.0946 0.6891 H 1 UNL1111111111 0.1711 86 H -5.6120 3.9744 0.6339 H 1 UNL1111111111 0.1482 87 H -4.5097 1.8471 -0.0055 H 1 UNL1111111111 0.1545 88 H -2.0899 1.8001 -0.5413 H 1 UNL1111111111 0.1736 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 47 1 6 2 48 1 7 3 2 1 8 3 4 1 9 3 49 1 10 4 5 1 11 4 50 1 12 5 51 1 13 5 52 1 14 5 53 1 15 6 3 1 16 7 6 2 17 8 6 am 18 8 54 1 19 9 10 1 20 9 8 1 21 9 55 1 22 10 56 1 23 11 10 1 24 11 12 1 25 11 57 1 26 11 58 1 27 12 13 1 28 12 59 1 29 12 60 1 30 13 61 1 31 13 62 1 32 14 13 1 33 14 63 1 34 14 64 1 35 15 14 1 36 15 10 1 37 15 65 1 38 15 66 1 39 16 9 1 40 16 17 2 41 18 16 am 42 19 18 1 43 19 67 1 44 19 68 1 45 20 19 1 46 20 69 1 47 21 20 1 48 21 70 1 49 21 71 1 50 22 27 ar 51 22 21 1 52 23 22 ar 53 23 72 1 54 24 25 ar 55 24 23 ar 56 24 73 1 57 25 26 ar 58 25 74 1 59 26 27 ar 60 26 75 1 61 27 28 1 62 28 20 1 63 28 29 1 64 29 30 1 65 29 76 1 66 29 77 1 67 30 31 1 68 30 18 1 69 30 78 1 70 31 33 am 71 31 32 2 72 33 34 1 73 33 79 1 74 34 43 1 75 34 80 1 76 35 34 1 77 35 81 1 78 35 82 1 79 36 35 1 80 36 37 1 81 36 83 1 82 36 84 1 83 37 38 1 84 38 43 ar 85 38 39 ar 86 39 40 ar 87 39 85 1 88 40 41 ar 89 40 86 1 90 41 87 1 91 42 41 ar 92 42 88 1 93 43 42 ar