@MOLECULE (3r,5ar,10br,11as)-3-benzyl-10b-(3-{[(2s,5r)-5-benzyl-3,6-dioxo-2-piperazinyl]methyl}-1h-indol-7-yl)-6,10b,11,11a-tetrahydro-2h-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3h,5ah)-dione 86 94 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6375 -0.4396 -2.2889 O.2 2 PHE22222222222 -0.5390 2 O 5.3797 0.3321 2.8325 O.2 1 UNK11111111111 -0.5011 3 O -6.2536 -0.9722 -2.9482 O.2 1 UNK11111111111 -0.5204 4 O -3.9840 2.2030 0.6139 O.2 2 PHE22222222222 -0.5203 5 N 3.6063 -0.1117 -0.2997 N.am 1 UNK11111111111 -0.5420 6 N 2.7119 -2.1749 -1.3911 N.pl3 1 UNK11111111111 -0.5692 7 N 6.1359 0.5950 0.7346 N.am 2 PHE22222222222 -0.5917 8 N -0.3262 -2.3752 -0.9880 N.ar 1 UNK11111111111 -0.3550 9 N -3.7435 0.6777 -1.0154 N.am 1 UNK11111111111 -0.5755 10 N -6.5310 0.3393 -1.1531 N.am 2 PHE22222222222 -0.6010 11 C 1.9993 -1.5549 0.8788 C.3 1 UNK11111111111 0.0276 12 C 2.4408 -0.9863 -0.5558 C.3 1 UNK11111111111 0.2436 13 C 3.0027 -0.9388 1.8742 C.3 1 UNK11111111111 -0.2982 14 C 3.6999 0.2153 1.1311 C.3 1 UNK11111111111 0.0112 15 C 2.2709 -3.0298 0.7377 C.ar 1 UNK11111111111 -0.1404 16 C 0.5519 -1.2729 1.1366 C.ar 1 UNK11111111111 -0.0843 17 C 2.7843 -3.3095 -0.5512 C.ar 1 UNK11111111111 0.1720 18 C 4.6697 0.0123 -1.1618 C.2 2 PHE22222222222 0.5688 19 C 5.1259 0.3878 1.6481 C.2 1 UNK11111111111 0.5432 20 CA 5.8759 0.8300 -0.6806 C.3 2 PHE22222222222 0.0199 21 C -0.4392 -1.6935 0.2221 C.ar 1 UNK11111111111 0.0796 22 C 2.1066 -4.0434 1.6584 C.ar 1 UNK11111111111 -0.0810 23 C 0.1009 -0.6089 2.2631 C.ar 1 UNK11111111111 -0.1216 24 C 3.1653 -4.5937 -0.9161 C.ar 1 UNK11111111111 -0.2436 25 CB 5.6076 2.3192 -0.9961 C.3 2 PHE22222222222 -0.3211 26 C -1.8301 -1.4275 0.4373 C.ar 1 UNK11111111111 -0.0770 27 C 2.4739 -5.3448 1.2925 C.ar 1 UNK11111111111 -0.2025 28 C 2.9988 -5.6098 0.0301 C.ar 1 UNK11111111111 -0.0818 29 C -1.2686 -0.3578 2.4950 C.ar 1 UNK11111111111 -0.1860 30 C -2.5363 -1.9467 -0.7008 C.ar 1 UNK11111111111 -0.1374 31 C -2.2357 -0.7587 1.5974 C.ar 1 UNK11111111111 -0.1089 32 C -1.5935 -2.5196 -1.5435 C.ar 1 UNK11111111111 -0.0199 33 CG 6.8437 3.1224 -0.7379 C.ar 2 PHE22222222222 0.0043 34 C -3.9828 -1.8098 -0.9502 C.3 1 UNK11111111111 -0.2814 35 C -4.2479 -0.4936 -1.7283 C.3 1 UNK11111111111 0.0109 36 CD1 6.9870 3.8259 0.4592 C.ar 2 PHE22222222222 -0.1697 37 CD2 7.8658 3.1512 -1.6894 C.ar 2 PHE22222222222 -0.1717 38 C -5.7461 -0.3935 -2.0094 C.2 1 UNK11111111111 0.5571 39 CE1 8.1512 4.5507 0.7053 C.ar 2 PHE22222222222 -0.1377 40 CE2 9.0270 3.8780 -1.4407 C.ar 2 PHE22222222222 -0.1366 41 CA -6.0115 1.0998 -0.0183 C.3 2 PHE22222222222 0.0267 42 C -4.5036 1.3705 -0.1016 C.2 2 PHE22222222222 0.5435 43 CZ 9.1724 4.5762 -0.2425 C.ar 2 PHE22222222222 -0.1562 44 CB -6.7349 2.4605 0.0899 C.3 2 PHE22222222222 -0.3176 45 CG -8.1818 2.2598 0.4105 C.ar 2 PHE22222222222 0.0032 46 CD1 -9.1457 2.3798 -0.5921 C.ar 2 PHE22222222222 -0.1837 47 CD2 -8.5684 1.9306 1.7119 C.ar 2 PHE22222222222 -0.1715 48 CE1 -10.4891 2.1569 -0.2972 C.ar 2 PHE22222222222 -0.1313 49 CE2 -9.9121 1.7105 2.0031 C.ar 2 PHE22222222222 -0.1340 50 CZ -10.8734 1.8187 0.9988 C.ar 2 PHE22222222222 -0.1585 51 H 1.6508 -0.3669 -1.0551 H 1 UNK11111111111 0.1714 52 H 2.5370 -0.5880 2.8117 H 1 UNK11111111111 0.1756 53 H 3.7421 -1.6994 2.2040 H 1 UNK11111111111 0.1806 54 H 3.1498 1.1846 1.3030 H 1 UNK11111111111 0.1771 55 H 3.3999 -2.0530 -2.1317 H 1 UNK11111111111 0.3374 56 HA 6.7783 0.4823 -1.2655 H 2 PHE22222222222 0.1855 57 H 1.6981 -3.8395 2.6467 H 1 UNK11111111111 0.1603 58 H 7.0736 0.7936 1.0691 H 2 PHE22222222222 0.3348 59 H 0.8069 -0.2542 3.0170 H 1 UNK11111111111 0.1573 60 H 3.5720 -4.8046 -1.8993 H 1 UNK11111111111 0.1669 61 HB1 4.7498 2.6930 -0.4013 H 2 PHE22222222222 0.1651 62 HB2 5.2878 2.4199 -2.0574 H 2 PHE22222222222 0.1775 63 H 2.3479 -6.1550 2.0069 H 1 UNK11111111111 0.1559 64 H 0.5416 -2.6339 -1.4160 H 1 UNK11111111111 0.3407 65 H 3.2861 -6.6287 -0.2305 H 1 UNK11111111111 0.1506 66 H -1.5545 0.1721 3.4021 H 1 UNK11111111111 0.1546 67 H -3.2892 -0.5581 1.7741 H 1 UNK11111111111 0.1517 68 H -1.7326 -3.0188 -2.4855 H 1 UNK11111111111 0.1722 69 H -4.3799 -2.6668 -1.5381 H 1 UNK11111111111 0.1742 70 H -4.5531 -1.8189 0.0016 H 1 UNK11111111111 0.1607 71 H -3.7146 -0.5418 -2.7225 H 1 UNK11111111111 0.1812 72 HD1 6.1927 3.8094 1.2032 H 2 PHE22222222222 0.1560 73 HD2 7.7548 2.6080 -2.6264 H 2 PHE22222222222 0.1569 74 H -2.7282 0.7471 -0.9560 H 1 UNK11111111111 0.3335 75 HE1 8.2621 5.0980 1.6401 H 2 PHE22222222222 0.1521 76 HE2 9.8226 3.9014 -2.1833 H 2 PHE22222222222 0.1500 77 HA -6.1908 0.5054 0.9253 H 2 PHE22222222222 0.1666 78 H -7.5273 0.4208 -1.3358 H 2 PHE22222222222 0.3334 79 HZ 10.0821 5.1408 -0.0482 H 2 PHE22222222222 0.1519 80 HB1 -6.2374 3.0787 0.8748 H 2 PHE22222222222 0.1918 81 HB2 -6.5979 3.0411 -0.8460 H 2 PHE22222222222 0.1699 82 HD1 -8.8529 2.6530 -1.6046 H 2 PHE22222222222 0.1563 83 HD2 -7.8207 1.8489 2.4986 H 2 PHE22222222222 0.1554 84 HE1 -11.2386 2.2472 -1.0820 H 2 PHE22222222222 0.1520 85 HE2 -10.2132 1.4526 3.0167 H 2 PHE22222222222 0.1487 86 HZ -11.9220 1.6412 1.2281 H 2 PHE22222222222 0.1515 @BOND 1 1 18 2 2 2 19 2 3 3 38 2 4 4 42 2 5 5 12 1 6 5 14 1 7 5 18 am 8 6 12 1 9 6 17 1 10 6 55 1 11 7 19 am 12 7 20 1 13 7 58 1 14 8 21 ar 15 8 32 ar 16 8 64 1 17 9 35 1 18 9 42 am 19 9 74 1 20 10 38 am 21 10 41 1 22 10 78 1 23 11 12 1 24 11 13 1 25 11 15 1 26 11 16 1 27 12 51 1 28 13 14 1 29 13 52 1 30 13 53 1 31 14 19 1 32 14 54 1 33 15 17 ar 34 15 22 ar 35 16 21 ar 36 16 23 ar 37 17 24 ar 38 18 20 1 39 20 25 1 40 20 56 1 41 21 26 ar 42 22 27 ar 43 22 57 1 44 23 29 ar 45 23 59 1 46 24 28 ar 47 24 60 1 48 25 33 1 49 25 61 1 50 25 62 1 51 26 30 ar 52 26 31 ar 53 27 28 ar 54 27 63 1 55 28 65 1 56 29 31 ar 57 29 66 1 58 30 32 ar 59 30 34 1 60 31 67 1 61 32 68 1 62 33 36 ar 63 33 37 ar 64 34 35 1 65 34 69 1 66 34 70 1 67 35 38 1 68 35 71 1 69 36 39 ar 70 36 72 1 71 37 40 ar 72 37 73 1 73 39 43 ar 74 39 75 1 75 40 43 ar 76 40 76 1 77 41 42 1 78 41 44 1 79 41 77 1 80 43 79 1 81 44 45 1 82 44 80 1 83 44 81 1 84 45 46 ar 85 45 47 ar 86 46 48 ar 87 46 82 1 88 47 49 ar 89 47 83 1 90 48 50 ar 91 48 84 1 92 49 50 ar 93 49 85 1 94 50 86 1