@MOLECULE (3s,6s,9s,16r,21s,21as)-3-[(2s)-2-butanyl]-16-isobutyl-6-isopropyl-5,8,9,21-tetramethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11h,16h)-hexone 96 97 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2442 4.0042 0.2395 O.2 1 UNL1111111111 -0.5663 2 O -2.4529 -1.7837 -1.0400 O.3 1 UNL1111111111 -0.4199 3 O -3.5463 0.5531 -2.3845 O.2 1 UNL1111111111 -0.4848 4 O 1.3228 0.3813 -0.8462 O.2 1 UNL1111111111 -0.6020 5 O 4.9407 0.0121 0.7804 O.2 1 UNL1111111111 -0.5210 6 O -2.0529 -2.1047 1.1560 O.2 1 UNL1111111111 -0.5128 7 O 2.6635 -2.3331 1.8794 O.2 1 UNL1111111111 -0.4935 8 N -3.3002 1.1184 -0.1974 N.am 1 UNL1111111111 -0.5180 9 N -0.6854 1.8149 0.1556 N.am 1 UNL1111111111 -0.5532 10 N 2.9467 1.8015 -0.2024 N.am 1 UNL1111111111 -0.4593 11 N 4.2444 -1.4417 -0.8141 N.am 1 UNL1111111111 -0.4982 12 N 1.8878 -3.3733 0.0286 N.am 1 UNL1111111111 -0.6119 13 C -4.0184 3.3968 0.1767 C.3 1 UNL1111111111 -0.0918 14 C -2.9660 2.5129 -0.5403 C.3 1 UNL1111111111 -0.0157 15 C -4.4705 2.5441 1.3839 C.3 1 UNL1111111111 -0.3054 16 C -4.0414 1.0901 1.0833 C.3 1 UNL1111111111 -0.0693 17 C -1.5620 2.8552 -0.0070 C.2 1 UNL1111111111 0.5646 18 C -5.1737 3.7195 -0.7673 C.3 1 UNL1111111111 -0.4550 19 C -3.5873 0.2176 -1.2239 C.2 1 UNL1111111111 0.5269 20 C 0.6231 2.0265 0.7627 C.3 1 UNL1111111111 0.0001 21 C -3.7546 -1.2513 -0.7946 C.3 1 UNL1111111111 0.0634 22 C 0.6912 1.4582 2.2115 C.3 1 UNL1111111111 -0.1039 23 C -4.7110 -1.9882 -1.7250 C.3 1 UNL1111111111 -0.3191 24 C 1.6509 1.3142 -0.1302 C.2 1 UNL1111111111 0.5667 25 C 0.2894 -0.0238 2.2688 C.3 1 UNL1111111111 -0.2695 26 C 3.8686 1.0575 -1.0793 C.3 1 UNL1111111111 -0.0124 27 C -5.5364 -3.0741 -1.0118 C.3 1 UNL1111111111 -0.0554 28 C -0.2070 2.3029 3.1190 C.3 1 UNL1111111111 -0.4430 29 C 5.0830 1.8949 -1.5555 C.3 1 UNL1111111111 -0.0760 30 C 4.3834 -0.1644 -0.2817 C.2 1 UNL1111111111 0.5517 31 C 0.8266 -0.6965 3.5312 C.3 1 UNL1111111111 -0.4293 32 C 3.5342 2.5637 0.9031 C.3 1 UNL1111111111 -0.2451 33 C -6.4860 -2.4542 0.0199 C.3 1 UNL1111111111 -0.4564 34 C -4.6293 -4.1147 -0.3493 C.3 1 UNL1111111111 -0.4592 35 C 5.9821 1.0365 -2.4521 C.3 1 UNL1111111111 -0.4665 36 C 4.5998 3.1217 -2.3327 C.3 1 UNL1111111111 -0.4491 37 C -1.6645 -2.1149 0.0180 C.2 1 UNL1111111111 0.6190 38 C 4.2554 -2.6273 0.0574 C.3 1 UNL1111111111 0.0438 39 C -0.3102 -2.4375 -0.5171 C.3 1 UNL1111111111 -0.4021 40 C 3.5625 -1.6328 -2.1009 C.3 1 UNL1111111111 -0.2515 41 C 0.4915 -3.3059 0.4671 C.3 1 UNL1111111111 -0.0443 42 C 2.8784 -2.7396 0.7622 C.2 1 UNL1111111111 0.5347 43 C 5.3462 -2.5886 1.1235 C.3 1 UNL1111111111 -0.4532 44 H -3.5526 4.3508 0.5241 H 1 UNL1111111111 0.1706 45 H -2.9626 2.6744 -1.6507 H 1 UNL1111111111 0.1928 46 H -3.9990 2.9050 2.3137 H 1 UNL1111111111 0.1485 47 H -5.5570 2.6179 1.5440 H 1 UNL1111111111 0.1478 48 H -4.9201 0.4180 1.0341 H 1 UNL1111111111 0.1316 49 H -3.3601 0.6929 1.8698 H 1 UNL1111111111 0.1566 50 H -4.8312 4.3033 -1.6311 H 1 UNL1111111111 0.1533 51 H -5.9472 4.3110 -0.2656 H 1 UNL1111111111 0.1445 52 H -5.6485 2.8109 -1.1568 H 1 UNL1111111111 0.1525 53 H 0.8345 3.1362 0.7881 H 1 UNL1111111111 0.1926 54 H -0.9417 0.8591 -0.0535 H 1 UNL1111111111 0.3355 55 H -4.0280 -1.3670 0.2780 H 1 UNL1111111111 0.1686 56 H 1.7474 1.5476 2.5670 H 1 UNL1111111111 0.1451 57 H -4.1269 -2.4420 -2.5565 H 1 UNL1111111111 0.1741 58 H -5.3914 -1.2707 -2.2272 H 1 UNL1111111111 0.1613 59 H 0.6883 -0.5639 1.3860 H 1 UNL1111111111 0.1460 60 H -0.8114 -0.1328 2.2250 H 1 UNL1111111111 0.1484 61 H 3.2768 0.7582 -1.9892 H 1 UNL1111111111 0.1841 62 H -6.1531 -3.5927 -1.7895 H 1 UNL1111111111 0.1310 63 H 0.0864 3.3583 3.1155 H 1 UNL1111111111 0.1444 64 H -0.1666 1.9467 4.1543 H 1 UNL1111111111 0.1468 65 H -1.2553 2.2594 2.7990 H 1 UNL1111111111 0.1496 66 H 5.6785 2.2170 -0.6656 H 1 UNL1111111111 0.1527 67 H 1.9257 -0.6967 3.5459 H 1 UNL1111111111 0.1576 68 H 0.4708 -0.2084 4.4413 H 1 UNL1111111111 0.1326 69 H 0.5213 -1.7497 3.5721 H 1 UNL1111111111 0.1464 70 H 3.9905 1.8951 1.6629 H 1 UNL1111111111 0.1732 71 H 2.7847 3.2057 1.3937 H 1 UNL1111111111 0.1515 72 H 4.3287 3.2330 0.5274 H 1 UNL1111111111 0.1572 73 H -7.1659 -3.2094 0.4301 H 1 UNL1111111111 0.1455 74 H -5.9454 -2.0196 0.8665 H 1 UNL1111111111 0.1427 75 H -7.1048 -1.6681 -0.4251 H 1 UNL1111111111 0.1431 76 H -4.0057 -3.6735 0.4392 H 1 UNL1111111111 0.1601 77 H -3.9540 -4.5741 -1.0791 H 1 UNL1111111111 0.1435 78 H -5.2146 -4.9160 0.1130 H 1 UNL1111111111 0.1396 79 H 6.3283 0.1313 -1.9373 H 1 UNL1111111111 0.1567 80 H 5.4747 0.7294 -3.3718 H 1 UNL1111111111 0.1449 81 H 6.8790 1.5941 -2.7481 H 1 UNL1111111111 0.1528 82 H 4.0864 2.8382 -3.2588 H 1 UNL1111111111 0.1482 83 H 5.4359 3.7734 -2.6052 H 1 UNL1111111111 0.1428 84 H 3.8887 3.7190 -1.7474 H 1 UNL1111111111 0.1600 85 H 4.4280 -3.5292 -0.5918 H 1 UNL1111111111 0.1446 86 H -0.3805 -2.9167 -1.5154 H 1 UNL1111111111 0.1808 87 H 0.2300 -1.4700 -0.7086 H 1 UNL1111111111 0.2277 88 H 3.6459 -2.6760 -2.4416 H 1 UNL1111111111 0.1421 89 H 4.0504 -1.0148 -2.8766 H 1 UNL1111111111 0.1527 90 H 2.4908 -1.3522 -2.0510 H 1 UNL1111111111 0.1700 91 H 0.4327 -2.8824 1.5043 H 1 UNL1111111111 0.1919 92 H 0.0735 -4.3351 0.5220 H 1 UNL1111111111 0.1419 93 H 5.5113 -3.5790 1.5587 H 1 UNL1111111111 0.1475 94 H 6.2956 -2.2163 0.7192 H 1 UNL1111111111 0.1665 95 H 5.0788 -1.9087 1.9547 H 1 UNL1111111111 0.1996 96 H 2.0423 -3.6571 -0.9226 H 1 UNL1111111111 0.3011 @BOND 1 1 17 2 2 2 21 1 3 2 37 1 4 3 19 2 5 4 24 2 6 5 30 2 7 6 37 2 8 7 42 2 9 8 14 1 10 8 16 1 11 8 19 am 12 9 17 am 13 9 20 1 14 9 54 1 15 10 24 am 16 10 26 1 17 10 32 1 18 11 30 am 19 11 38 1 20 11 40 1 21 12 41 1 22 12 42 am 23 12 96 1 24 13 14 1 25 13 15 1 26 13 18 1 27 13 44 1 28 14 17 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 18 50 1 36 18 51 1 37 18 52 1 38 19 21 1 39 20 22 1 40 20 24 1 41 20 53 1 42 21 23 1 43 21 55 1 44 22 25 1 45 22 28 1 46 22 56 1 47 23 27 1 48 23 57 1 49 23 58 1 50 25 31 1 51 25 59 1 52 25 60 1 53 26 29 1 54 26 30 1 55 26 61 1 56 27 33 1 57 27 34 1 58 27 62 1 59 28 63 1 60 28 64 1 61 28 65 1 62 29 35 1 63 29 36 1 64 29 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 82 1 81 36 83 1 82 36 84 1 83 37 39 1 84 38 42 1 85 38 43 1 86 38 85 1 87 39 41 1 88 39 86 1 89 39 87 1 90 40 88 1 91 40 89 1 92 40 90 1 93 41 91 1 94 41 92 1 95 43 93 1 96 43 94 1 97 43 95 1