@MOLECULE (3s,6s,9s,16s,21as)-3-[(2s)-2-butanyl]-16-isobutyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11h,16h)-hexone 93 94 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0268 -0.3221 -0.1505 O.3 1 UNL1111111111 -0.4463 2 O 0.0531 0.6891 -0.3936 O.2 1 UNL1111111111 -0.5680 3 O -2.8324 2.9623 0.0020 O.2 1 UNL1111111111 -0.5380 4 O 3.7054 1.3147 1.0110 O.2 1 UNL1111111111 -0.5063 5 O 2.4805 -1.1053 2.0891 O.2 1 UNL1111111111 -0.5097 6 O -3.1672 -0.1198 -2.2254 O.2 1 UNL1111111111 -0.4768 7 O -0.3598 -4.6987 -1.1633 O.2 1 UNL1111111111 -0.5409 8 N -2.1590 1.2199 1.2331 N.am 1 UNL1111111111 -0.4772 9 N 1.1736 2.5122 0.3465 N.am 1 UNL1111111111 -0.5887 10 N 3.2512 -0.0441 -0.7456 N.am 1 UNL1111111111 -0.4873 11 N 1.4936 -2.4715 0.6163 N.am 1 UNL1111111111 -0.5073 12 N -0.7061 -2.4769 -1.4266 N.am 1 UNL1111111111 -0.5950 13 C -0.8725 1.8410 1.5480 C.3 1 UNL1111111111 0.0236 14 C -0.3504 1.1146 2.8101 C.3 1 UNL1111111111 -0.2890 15 C -1.3033 -0.0736 3.0511 C.3 1 UNL1111111111 -0.2755 16 C -2.2520 -0.1181 1.8344 C.3 1 UNL1111111111 -0.0454 17 C 2.2599 2.2916 -0.6108 C.3 1 UNL1111111111 -0.0002 18 C 0.1335 1.5988 0.4064 C.2 1 UNL1111111111 0.5761 19 C 3.1794 3.5352 -0.7308 C.3 1 UNL1111111111 -0.0988 20 C -3.0354 1.8178 0.3656 C.2 1 UNL1111111111 0.5357 21 C -4.2929 1.0763 -0.1094 C.3 1 UNL1111111111 0.0668 22 C 3.6233 -1.2751 -0.0408 C.3 1 UNL1111111111 0.0098 23 C 3.1203 1.1408 -0.0351 C.2 1 UNL1111111111 0.5427 24 C -5.4377 1.2799 0.8794 C.3 1 UNL1111111111 -0.3129 25 C 2.3823 4.7420 -1.2511 C.3 1 UNL1111111111 -0.2594 26 C 4.9759 -1.1806 0.7182 C.3 1 UNL1111111111 -0.0774 27 C 4.3442 3.1977 -1.6671 C.3 1 UNL1111111111 -0.4595 28 C -6.7960 0.7118 0.4205 C.3 1 UNL1111111111 -0.0424 29 C 2.5165 -1.6102 0.9877 C.2 1 UNL1111111111 0.5387 30 C 2.5544 -0.2297 -2.0241 C.3 1 UNL1111111111 -0.2404 31 C 3.1499 6.0483 -1.0481 C.3 1 UNL1111111111 -0.4387 32 C 6.0843 -0.7198 -0.2295 C.3 1 UNL1111111111 -0.4416 33 C 5.3142 -2.5562 1.3048 C.3 1 UNL1111111111 -0.4650 34 C -7.1499 1.1491 -1.0044 C.3 1 UNL1111111111 -0.4574 35 C -6.8285 -0.8164 0.5343 C.3 1 UNL1111111111 -0.4493 36 C 1.5010 -3.2494 -0.6175 C.3 1 UNL1111111111 0.0267 37 C -3.4219 -0.8046 -1.2720 C.2 1 UNL1111111111 0.5999 38 C 0.5414 -2.9086 1.6426 C.3 1 UNL1111111111 -0.2320 39 C -3.1705 -2.2723 -1.1040 C.3 1 UNL1111111111 -0.3793 40 C 0.0506 -3.5621 -1.0494 C.2 1 UNL1111111111 0.5555 41 C 2.2899 -4.5548 -0.4814 C.3 1 UNL1111111111 -0.4709 42 C -2.0200 -2.6977 -2.0335 C.3 1 UNL1111111111 -0.0465 43 H -1.0227 2.9422 1.7085 H 1 UNL1111111111 0.1790 44 H -0.3329 1.7923 3.6789 H 1 UNL1111111111 0.1504 45 H 0.6929 0.7586 2.6765 H 1 UNL1111111111 0.1809 46 H -1.8683 0.0593 3.9886 H 1 UNL1111111111 0.1435 47 H -0.7431 -1.0169 3.1551 H 1 UNL1111111111 0.1497 48 H -3.2981 -0.3408 2.1253 H 1 UNL1111111111 0.1444 49 H -1.9249 -0.8897 1.1023 H 1 UNL1111111111 0.1370 50 H 1.8101 2.0516 -1.6065 H 1 UNL1111111111 0.1763 51 H 3.5922 3.7730 0.2822 H 1 UNL1111111111 0.1593 52 H 1.3685 3.1409 1.1124 H 1 UNL1111111111 0.3199 53 H -4.5470 1.4427 -1.1374 H 1 UNL1111111111 0.1833 54 H 3.7343 -2.0977 -0.7966 H 1 UNL1111111111 0.1518 55 H -5.5463 2.3723 1.0582 H 1 UNL1111111111 0.1632 56 H -5.1725 0.8380 1.8601 H 1 UNL1111111111 0.1519 57 H 2.1359 4.6056 -2.3207 H 1 UNL1111111111 0.1395 58 H 1.4049 4.8062 -0.7309 H 1 UNL1111111111 0.1516 59 H 4.8718 -0.4447 1.5603 H 1 UNL1111111111 0.1928 60 H 3.9997 2.9228 -2.6696 H 1 UNL1111111111 0.1427 61 H 5.0221 4.0526 -1.7774 H 1 UNL1111111111 0.1519 62 H 4.9491 2.3678 -1.2786 H 1 UNL1111111111 0.1554 63 H -7.5732 1.1252 1.1153 H 1 UNL1111111111 0.1269 64 H 2.7996 0.6004 -2.7113 H 1 UNL1111111111 0.1521 65 H 2.8906 -1.1514 -2.5267 H 1 UNL1111111111 0.1413 66 H 1.4519 -0.2704 -1.8969 H 1 UNL1111111111 0.1693 67 H 3.3977 6.2114 0.0070 H 1 UNL1111111111 0.1424 68 H 4.0889 6.0609 -1.6130 H 1 UNL1111111111 0.1403 69 H 2.5586 6.9081 -1.3826 H 1 UNL1111111111 0.1402 70 H 5.8696 0.2809 -0.6272 H 1 UNL1111111111 0.1538 71 H 7.0451 -0.6597 0.2935 H 1 UNL1111111111 0.1447 72 H 6.2052 -1.3968 -1.0824 H 1 UNL1111111111 0.1355 73 H 4.5271 -2.9078 1.9846 H 1 UNL1111111111 0.1529 74 H 6.2379 -2.5053 1.8944 H 1 UNL1111111111 0.1538 75 H 5.4628 -3.3103 0.5267 H 1 UNL1111111111 0.1374 76 H -8.1781 0.8718 -1.2582 H 1 UNL1111111111 0.1420 77 H -6.5016 0.6749 -1.7510 H 1 UNL1111111111 0.1509 78 H -7.0595 2.2345 -1.1262 H 1 UNL1111111111 0.1493 79 H -6.1912 -1.2901 -0.2211 H 1 UNL1111111111 0.1515 80 H -7.8444 -1.2012 0.3995 H 1 UNL1111111111 0.1355 81 H -6.4718 -1.1554 1.5133 H 1 UNL1111111111 0.1411 82 H 1.9530 -2.6289 -1.4426 H 1 UNL1111111111 0.1568 83 H -0.4626 -2.5121 1.4104 H 1 UNL1111111111 0.1394 84 H 0.8327 -2.5252 2.6396 H 1 UNL1111111111 0.1742 85 H 0.4858 -4.0084 1.7024 H 1 UNL1111111111 0.1469 86 H -2.9484 -2.5356 -0.0478 H 1 UNL1111111111 0.1869 87 H -4.0977 -2.8365 -1.3474 H 1 UNL1111111111 0.1833 88 H 1.7557 -5.2805 0.1479 H 1 UNL1111111111 0.1732 89 H 3.2785 -4.3879 -0.0359 H 1 UNL1111111111 0.1553 90 H 2.4255 -5.0389 -1.4572 H 1 UNL1111111111 0.1621 91 H -2.1389 -3.7750 -2.3046 H 1 UNL1111111111 0.1704 92 H -2.0605 -2.1173 -2.9908 H 1 UNL1111111111 0.1672 93 H -0.4568 -1.5230 -1.1784 H 1 UNL1111111111 0.3465 @BOND 1 1 21 1 2 1 37 1 3 2 18 2 4 3 20 2 5 4 23 2 6 5 29 2 7 6 37 2 8 7 40 2 9 8 13 1 10 8 16 1 11 8 20 am 12 9 17 1 13 9 18 am 14 9 52 1 15 10 22 1 16 10 23 am 17 10 30 1 18 11 29 am 19 11 36 1 20 11 38 1 21 12 40 am 22 12 42 1 23 12 93 1 24 13 14 1 25 13 18 1 26 13 43 1 27 14 15 1 28 14 44 1 29 14 45 1 30 15 16 1 31 15 46 1 32 15 47 1 33 16 48 1 34 16 49 1 35 17 19 1 36 17 23 1 37 17 50 1 38 19 25 1 39 19 27 1 40 19 51 1 41 20 21 1 42 21 24 1 43 21 53 1 44 22 26 1 45 22 29 1 46 22 54 1 47 24 28 1 48 24 55 1 49 24 56 1 50 25 31 1 51 25 57 1 52 25 58 1 53 26 32 1 54 26 33 1 55 26 59 1 56 27 60 1 57 27 61 1 58 27 62 1 59 28 34 1 60 28 35 1 61 28 63 1 62 30 64 1 63 30 65 1 64 30 66 1 65 31 67 1 66 31 68 1 67 31 69 1 68 32 70 1 69 32 71 1 70 32 72 1 71 33 73 1 72 33 74 1 73 33 75 1 74 34 76 1 75 34 77 1 76 34 78 1 77 35 79 1 78 35 80 1 79 35 81 1 80 36 40 1 81 36 41 1 82 36 82 1 83 37 39 1 84 38 83 1 85 38 84 1 86 38 85 1 87 39 42 1 88 39 86 1 89 39 87 1 90 41 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 42 92 1