@MOLECULE (6s,9s,12s,15s,18r,19r)-12-[(2s)-2-butanyl]-19-hexyl-6-[(1r)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-16,18-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone 103 103 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4404 1.1313 -1.4453 O.3 2 UNK2222222222 -0.4309 2 O -1.3016 2.1660 -0.9214 O.2 0 UNK0 -0.5665 3 O -3.7616 0.0409 2.1804 O.2 0 UNK0 -0.5807 4 O -1.5975 -2.0969 -1.2595 O.2 1 ILE1 -0.5590 5 O 1.6070 1.3654 -3.6769 O.2 2 UNK2 -0.5124 6 O 0.2276 -5.4995 0.0928 O.3 2 UNK2 -0.5833 7 O 0.0509 -1.4914 1.4627 O.2 2 UNK2 -0.5760 8 O 4.0364 -4.0773 0.3851 O.3 2 UNK2 -0.5660 9 O 3.9014 -1.4234 -1.0780 O.2 2 UNK2 -0.5694 10 N -1.2831 2.2008 1.3563 N.am 0 UNK0 -0.5064 11 N -3.1389 0.1688 0.0143 N.am 1 ILE1 -0.5799 12 N -2.1599 -2.8791 0.8036 N.am 2 UNK2 -0.5783 13 N 1.5067 -3.1087 0.8708 N.am 2 UNK2 -0.5667 14 N 1.6612 -1.4488 -1.3877 N.am 2 UNK2 -0.5377 15 C -2.7407 2.1191 1.4928 C.3 0 UNK0 0.0203 16 C 0.7919 2.7334 0.1137 C.3 0 UNK0 -0.1975 17 C 1.3987 2.5626 -1.2920 C.3 0 UNK0 0.1467 18 C -3.4700 3.1118 0.5716 C.3 0 UNK0 -0.3189 19 CA -3.6092 -1.1838 -0.2468 C.3 1 ILE1 -0.0063 20 C 2.8329 3.0875 -1.4098 C.3 0 UNK0 -0.3278 21 C -4.9977 3.0382 0.7389 C.3 0 UNK0 -0.0620 22 CB -4.4100 -1.2641 -1.5670 C.3 1 ILE1 -0.0874 23 C -0.6658 2.2966 0.1063 C.2 0 UNK0 0.6071 24 C -3.2506 0.6829 1.2805 C.2 0 UNK0 0.5500 25 C 3.7851 2.3816 -0.4405 C.3 0 UNK0 -0.2615 26 C 0.8321 4.1989 0.5499 C.3 0 UNK0 -0.4354 27 CG1 -5.6780 -0.3889 -1.4953 C.3 1 ILE1 -0.2574 28 C 5.1937 2.9787 -0.5292 C.3 0 UNK0 -0.2781 29 C -0.5318 1.5745 2.4541 C.3 0 UNK0 -0.2461 30 C -2.3463 -2.0615 -0.3067 C.2 1 ILE1 0.5717 31 C -5.6538 3.9161 -0.3346 C.3 0 UNK0 -0.4524 32 C -5.4408 3.4896 2.1333 C.3 0 UNK0 -0.4588 33 CG2 -4.7599 -2.7286 -1.8399 C.3 1 ILE1 -0.4570 34 C 6.1032 2.3324 0.5230 C.3 0 UNK0 -0.2727 35 CD1 -6.5794 -0.6890 -0.2978 C.3 1 ILE1 -0.4422 36 C -0.9167 -3.6362 0.9257 C.3 2 UNK2 -0.0148 37 C 7.4959 2.9738 0.5114 C.3 0 UNK0 -0.2540 38 C 1.6009 0.6628 -2.6998 C.2 2 UNK2 0.5926 39 C 2.6219 -2.1752 0.8083 C.3 2 UNK2 -0.0563 40 C 1.7809 -0.8442 -2.7070 C.3 2 UNK2 -0.1387 41 C 0.2446 -2.6451 1.1211 C.2 2 UNK2 0.5457 42 C -0.7287 -4.5350 -0.3206 C.3 2 UNK2 -0.0056 43 C 8.3742 2.3829 1.6147 C.3 0 UNK0 -0.4411 44 C 3.9413 -2.9117 1.1867 C.3 2 UNK2 0.1717 45 C 2.7870 -1.6225 -0.6255 C.2 2 UNK2 0.5447 46 C 3.9380 -3.4063 2.6249 C.3 2 UNK2 -0.4717 47 H -2.9869 2.3928 2.5629 H 0 UNK0 0.1750 48 H 1.3790 2.0990 0.8250 H 0 UNK0 0.1768 49 H 0.7333 2.9887 -2.0799 H 0 UNK0 0.1645 50 H -3.1074 4.1358 0.7799 H 0 UNK0 0.1547 51 H -3.2189 2.9277 -0.4948 H 0 UNK0 0.1833 52 HA -4.2821 -1.5239 0.5950 H 1 ILE1 0.1897 53 H 2.8500 4.1807 -1.2508 H 0 UNK0 0.1473 54 H 3.1871 2.9375 -2.4521 H 0 UNK0 0.1660 55 H -5.3303 1.9801 0.5834 H 0 UNK0 0.1423 56 HB -3.7679 -0.8847 -2.4032 H 1 ILE1 0.1563 57 H 3.4133 2.4596 0.5980 H 0 UNK0 0.1316 58 H 3.8198 1.2956 -0.6699 H 0 UNK0 0.1607 59 H -2.6068 0.6488 -0.7135 H 1 ILE1 0.3578 60 H 0.3880 4.8602 -0.2053 H 0 UNK0 0.1564 61 H 1.8603 4.5342 0.7269 H 0 UNK0 0.1543 62 H 0.2778 4.3586 1.4852 H 0 UNK0 0.1608 63 HG11 -6.2546 -0.5193 -2.4318 H 1 ILE1 0.1360 64 HG12 -5.3802 0.6811 -1.4650 H 1 ILE1 0.1451 65 H 5.6111 2.8205 -1.5410 H 0 UNK0 0.1403 66 H 5.1573 4.0732 -0.3822 H 0 UNK0 0.1312 67 H 0.2135 2.2796 2.8538 H 0 UNK0 0.1460 68 H -0.0221 0.6470 2.1245 H 0 UNK0 0.1735 69 H -1.2015 1.2766 3.2794 H 0 UNK0 0.1597 70 H -5.3773 4.9687 -0.2156 H 0 UNK0 0.1442 71 H -5.3574 3.6039 -1.3426 H 0 UNK0 0.1458 72 H -6.7454 3.8552 -0.2797 H 0 UNK0 0.1422 73 H -5.1086 2.7881 2.9078 H 0 UNK0 0.1486 74 H -5.0425 4.4773 2.3836 H 0 UNK0 0.1430 75 H -6.5336 3.5441 2.2009 H 0 UNK0 0.1454 76 HG21 -5.2883 -3.1899 -0.9987 H 1 ILE1 0.1460 77 HG22 -3.8601 -3.3239 -2.0370 H 1 ILE1 0.1518 78 HG23 -5.4068 -2.8224 -2.7186 H 1 ILE1 0.1474 79 H 6.1846 1.2450 0.3317 H 0 UNK0 0.1465 80 H 5.6515 2.4293 1.5272 H 0 UNK0 0.1318 81 H -2.5992 -2.6032 1.6803 H 2 UNK2 0.3299 82 HD11 -6.0822 -0.4567 0.6548 H 1 ILE1 0.1572 83 HD12 -6.8817 -1.7405 -0.2676 H 1 ILE1 0.1401 84 HD13 -7.4927 -0.0840 -0.3342 H 1 ILE1 0.1384 85 H -0.9744 -4.3023 1.8335 H 2 UNK2 0.1846 86 H 7.4120 4.0689 0.6421 H 0 UNK0 0.1315 87 H 7.9730 2.8221 -0.4755 H 0 UNK0 0.1365 88 H 2.4509 -1.3033 1.5002 H 2 UNK2 0.1919 89 H 1.0142 -1.2929 -3.3892 H 2 UNK2 0.1839 90 H 2.7898 -1.0722 -3.1499 H 2 UNK2 0.2015 91 H -0.3327 -3.9825 -1.1941 H 2 UNK2 0.1553 92 H -1.6737 -5.0432 -0.5870 H 2 UNK2 0.1395 93 H 1.6878 -4.0761 0.6046 H 2 UNK2 0.3554 94 H 8.4826 1.2984 1.5013 H 0 UNK0 0.1441 95 H 9.3794 2.8180 1.5979 H 0 UNK0 0.1397 96 H 7.9515 2.5719 2.6070 H 0 UNK0 0.1387 97 H 4.8190 -2.2551 0.9742 H 2 UNK2 0.1485 98 H 0.7214 -1.4792 -1.0029 H 2 UNK2 0.3422 99 H 3.1000 -4.0911 2.8151 H 2 UNK2 0.1653 100 H 3.8749 -2.5806 3.3395 H 2 UNK2 0.1529 101 H 4.8537 -3.9774 2.8316 H 2 UNK2 0.1635 102 H 0.4189 -6.1253 -0.6344 H 2 UNK2 0.3337 103 H 4.1516 -3.8164 -0.5547 H 2 UNK2 0.3301 @BOND 1 1 17 1 2 1 38 1 3 2 23 2 4 3 24 2 5 4 30 2 6 5 38 2 7 6 42 1 8 6 102 1 9 7 41 2 10 8 44 1 11 8 103 1 12 9 45 2 13 10 15 1 14 10 23 am 15 10 29 1 16 11 19 1 17 11 24 am 18 11 59 1 19 12 30 am 20 12 36 1 21 12 81 1 22 13 39 1 23 13 41 am 24 13 93 1 25 14 40 1 26 14 45 am 27 14 98 1 28 15 18 1 29 15 24 1 30 15 47 1 31 16 17 1 32 16 23 1 33 16 26 1 34 16 48 1 35 17 20 1 36 17 49 1 37 18 21 1 38 18 50 1 39 18 51 1 40 19 22 1 41 19 30 1 42 19 52 1 43 20 25 1 44 20 53 1 45 20 54 1 46 21 31 1 47 21 32 1 48 21 55 1 49 22 27 1 50 22 33 1 51 22 56 1 52 25 28 1 53 25 57 1 54 25 58 1 55 26 60 1 56 26 61 1 57 26 62 1 58 27 35 1 59 27 63 1 60 27 64 1 61 28 34 1 62 28 65 1 63 28 66 1 64 29 67 1 65 29 68 1 66 29 69 1 67 31 70 1 68 31 71 1 69 31 72 1 70 32 73 1 71 32 74 1 72 32 75 1 73 33 76 1 74 33 77 1 75 33 78 1 76 34 37 1 77 34 79 1 78 34 80 1 79 35 82 1 80 35 83 1 81 35 84 1 82 36 41 1 83 36 42 1 84 36 85 1 85 37 43 1 86 37 86 1 87 37 87 1 88 38 40 1 89 39 44 1 90 39 45 1 91 39 88 1 92 40 89 1 93 40 90 1 94 42 91 1 95 42 92 1 96 43 94 1 97 43 95 1 98 43 96 1 99 44 46 1 100 44 97 1 101 46 99 1 102 46 100 1 103 46 101 1