@MOLECULE (3s,8ar)-2-{(2s)-2-cyclohexyl-2-[(n-methyl-l-alanyl)amino]acetyl}-n-[(4r)-3,4-dihydro-2h-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide 81 85 0 0 0 SMALL GASTEIGER @ATOM 1 N 6.7476 -1.6292 0.9415 N.3 1 UNL1111111111 -0.5207 2 C 7.6925 -2.4094 1.7618 C.3 1 UNL1111111111 -0.2668 3 C 5.6220 -1.0904 1.7250 C.3 1 UNL1111111111 -0.0051 4 C 5.9929 -0.1069 2.8433 C.3 1 UNL1111111111 -0.4913 5 C 4.7639 -0.2986 0.7226 C.2 1 UNL1111111111 0.5761 6 O 5.2099 0.6353 0.0852 O.2 1 UNL1111111111 -0.5554 7 N 3.4455 -0.6727 0.6272 N.am 1 UNL1111111111 -0.5832 8 C 2.5242 0.0741 -0.2251 C.3 1 UNL1111111111 -0.0058 9 C 1.2391 0.2750 0.5916 C.2 1 UNL1111111111 0.5558 10 O 0.8974 -0.5463 1.4256 O.2 1 UNL1111111111 -0.5630 11 C 2.1407 -0.6752 -1.5307 C.3 1 UNL1111111111 -0.1189 12 C 3.3599 -0.7521 -2.4624 C.3 1 UNL1111111111 -0.2709 13 C 2.9746 -1.4408 -3.7776 C.3 1 UNL1111111111 -0.2623 14 C 2.4196 -2.8458 -3.5058 C.3 1 UNL1111111111 -0.2678 15 C 1.2047 -2.7625 -2.5725 C.3 1 UNL1111111111 -0.2623 16 C 1.5960 -2.0850 -1.2530 C.3 1 UNL1111111111 -0.2736 17 N 0.4895 1.4250 0.4248 N.am 1 UNL1111111111 -0.4764 18 C 0.6850 2.3755 -0.6853 C.3 1 UNL1111111111 -0.0916 19 C 0.3318 3.7804 -0.1499 C.3 1 UNL1111111111 0.0328 20 C 0.3501 4.9182 -1.1862 C.3 1 UNL1111111111 -0.2833 21 C -0.7042 5.9159 -0.6524 C.3 1 UNL1111111111 -0.2800 22 C -1.5570 5.1311 0.3801 C.3 1 UNL1111111111 -0.1058 23 N -1.0960 3.7297 0.2649 N.3 1 UNL1111111111 -0.4402 24 C -1.2601 2.8772 1.4482 C.3 1 UNL1111111111 -0.1273 25 C -0.8453 1.4340 1.0360 C.3 1 UNL1111111111 -0.0042 26 C -1.8718 0.8368 0.0503 C.2 1 UNL1111111111 0.5779 27 O -1.6386 0.6153 -1.1171 O.2 1 UNL1111111111 -0.5233 28 N -3.0988 0.5314 0.6085 N.am 1 UNL1111111111 -0.6238 29 C -4.1327 -0.1445 -0.1873 C.3 1 UNL1111111111 0.1224 30 C -5.4390 0.6777 -0.0969 C.3 1 UNL1111111111 -0.3521 31 C -6.5850 -0.1656 -0.6329 C.3 1 UNL1111111111 -0.0417 32 O -6.7851 -1.3367 0.1564 O.3 1 UNL1111111111 -0.3401 33 C -5.6626 -2.0421 0.4615 C.ar 1 UNL1111111111 0.2460 34 C -5.9145 -3.3267 0.9601 C.ar 1 UNL1111111111 -0.2563 35 C -4.8346 -4.1231 1.3178 C.ar 1 UNL1111111111 -0.0842 36 C -3.5282 -3.6516 1.1691 C.ar 1 UNL1111111111 -0.2195 37 C -3.2970 -2.3721 0.6729 C.ar 1 UNL1111111111 -0.0759 38 C -4.3641 -1.5423 0.3282 C.ar 1 UNL1111111111 -0.2004 39 H 7.2276 -0.8795 0.4363 H 1 UNL1111111111 0.2731 40 H 8.3940 -2.9206 1.0788 H 1 UNL1111111111 0.1483 41 H 8.2772 -1.8127 2.4776 H 1 UNL1111111111 0.1171 42 H 7.1523 -3.1922 2.3189 H 1 UNL1111111111 0.1446 43 H 5.0617 -1.9607 2.1541 H 1 UNL1111111111 0.1524 44 H 5.1000 0.2725 3.3547 H 1 UNL1111111111 0.1594 45 H 6.6306 -0.5774 3.5980 H 1 UNL1111111111 0.1516 46 H 6.5312 0.7643 2.4444 H 1 UNL1111111111 0.1669 47 H 3.0512 -1.4557 1.1317 H 1 UNL1111111111 0.3324 48 H 3.0032 1.0596 -0.4925 H 1 UNL1111111111 0.1860 49 H 1.3370 -0.0822 -2.0378 H 1 UNL1111111111 0.1515 50 H 3.7638 0.2573 -2.6609 H 1 UNL1111111111 0.1385 51 H 4.1822 -1.3065 -1.9684 H 1 UNL1111111111 0.1544 52 H 2.2207 -0.8373 -4.3167 H 1 UNL1111111111 0.1340 53 H 3.8528 -1.5006 -4.4445 H 1 UNL1111111111 0.1273 54 H 2.1421 -3.3380 -4.4541 H 1 UNL1111111111 0.1245 55 H 3.2038 -3.4786 -3.0497 H 1 UNL1111111111 0.1374 56 H 0.3881 -2.1978 -3.0612 H 1 UNL1111111111 0.1418 57 H 0.8002 -3.7711 -2.3761 H 1 UNL1111111111 0.1294 58 H 2.3552 -2.6960 -0.7315 H 1 UNL1111111111 0.1406 59 H 0.7202 -2.0362 -0.5774 H 1 UNL1111111111 0.1493 60 H 1.7354 2.3578 -1.0411 H 1 UNL1111111111 0.1446 61 H 0.0193 2.1096 -1.5462 H 1 UNL1111111111 0.1842 62 H 1.0180 4.0312 0.6985 H 1 UNL1111111111 0.1269 63 H 1.3436 5.3769 -1.2823 H 1 UNL1111111111 0.1411 64 H 0.0641 4.5504 -2.1869 H 1 UNL1111111111 0.1537 65 H -0.2258 6.7888 -0.1838 H 1 UNL1111111111 0.1357 66 H -1.3320 6.2985 -1.4715 H 1 UNL1111111111 0.1437 67 H -1.4455 5.5559 1.3948 H 1 UNL1111111111 0.1139 68 H -2.6349 5.1517 0.1209 H 1 UNL1111111111 0.1434 69 H -0.6507 3.1986 2.3215 H 1 UNL1111111111 0.1309 70 H -2.3245 2.8949 1.7632 H 1 UNL1111111111 0.1459 71 H -0.8121 0.7905 1.9649 H 1 UNL1111111111 0.1893 72 H -3.2811 0.6225 1.5924 H 1 UNL1111111111 0.3104 73 H -3.7883 -0.1966 -1.2625 H 1 UNL1111111111 0.1833 74 H -5.6405 0.9707 0.9517 H 1 UNL1111111111 0.1599 75 H -5.3360 1.6223 -0.6625 H 1 UNL1111111111 0.1662 76 H -7.5669 0.3364 -0.5445 H 1 UNL1111111111 0.1470 77 H -6.4246 -0.4867 -1.6780 H 1 UNL1111111111 0.1355 78 H -6.9378 -3.6780 1.0541 H 1 UNL1111111111 0.1704 79 H -5.0084 -5.1239 1.7118 H 1 UNL1111111111 0.1495 80 H -2.6885 -4.2865 1.4414 H 1 UNL1111111111 0.1584 81 H -2.2717 -2.0133 0.5526 H 1 UNL1111111111 0.1671 @BOND 1 1 3 1 2 1 39 1 3 2 1 1 4 2 40 1 5 2 41 1 6 2 42 1 7 3 4 1 8 3 43 1 9 4 44 1 10 4 45 1 11 4 46 1 12 5 3 1 13 5 7 am 14 6 5 2 15 7 47 1 16 8 11 1 17 8 7 1 18 8 9 1 19 8 48 1 20 9 10 2 21 11 12 1 22 11 49 1 23 12 50 1 24 12 51 1 25 13 12 1 26 13 52 1 27 13 53 1 28 14 13 1 29 14 54 1 30 14 55 1 31 15 16 1 32 15 14 1 33 15 56 1 34 15 57 1 35 16 11 1 36 16 58 1 37 16 59 1 38 17 9 am 39 17 25 1 40 18 17 1 41 18 60 1 42 18 61 1 43 19 18 1 44 19 23 1 45 19 62 1 46 20 21 1 47 20 19 1 48 20 63 1 49 20 64 1 50 21 22 1 51 21 65 1 52 21 66 1 53 22 23 1 54 22 67 1 55 22 68 1 56 23 24 1 57 24 25 1 58 24 69 1 59 24 70 1 60 25 26 1 61 25 71 1 62 26 28 am 63 27 26 2 64 28 29 1 65 28 72 1 66 29 38 1 67 29 73 1 68 30 29 1 69 30 31 1 70 30 74 1 71 30 75 1 72 31 32 1 73 31 76 1 74 31 77 1 75 32 33 1 76 33 34 ar 77 34 35 ar 78 34 78 1 79 35 79 1 80 36 35 ar 81 36 80 1 82 37 36 ar 83 37 81 1 84 38 37 ar 85 38 33 ar