@MOLECULE 1-({[(3alpha,8xi,9xi,14xi)-3-hydroxycholest-5-en-3-yl]amino}oxy)-2-(2,4,6-triiodobenzyl)-1-butanone 45 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -2.8790 -1.9519 -1.3156 I 1 UNL1 0.1262 2 I -6.4342 2.9140 0.4984 I 1 UNL1 0.0902 3 I -8.3209 -2.7625 1.1542 I 1 UNL1 0.2117 4 O 0.4767 -0.9448 0.3323 O.2 1 UNL1 -0.3268 5 O -0.3215 1.4032 -0.1300 O.3 1 UNL1 -0.1028 6 O -0.2784 1.3950 -2.4195 O.2 1 UNL1 -0.3849 7 N 1.0819 1.2395 -0.1643 N.am 1 UNL1 -0.3301 8 C 9.6632 -0.8650 -1.1789 C.3 1 UNL1 -0.1589 9 C 7.5798 1.7586 1.5686 C.1 1 UNL1 -0.0852 10 C 6.3338 1.7131 0.9422 C.2 1 UNL1 0.1587 11 C 6.2367 0.8806 -0.1911 C.2 1 UNL1 0.0268 12 C 10.9267 0.4282 1.2495 C.1 1 UNL1 -0.0004 13 C 8.4256 -0.3241 -0.9548 C.1 1 UNL1 -0.0066 14 C 4.8908 0.6946 -0.7303 C.3 1 UNL1 -0.0229 15 C 8.7549 1.5702 1.8468 C.1 1 UNL1 0.0521 16 C 7.3651 0.2062 -0.6599 C.1 1 UNL1 -0.0475 17 C 10.0083 1.0736 1.7302 C.1 1 UNL1 -0.0478 18 C 5.1541 2.4105 1.2677 C.2 1 UNL1 -0.0894 19 C 11.7065 -0.4083 0.4263 C.2 1 UNL1 0.0695 20 C 10.6662 -1.6550 -1.8714 C.3 1 UNL1 0.2770 21 C 3.1486 2.4018 -0.1990 C.3 1 UNL1 -0.1035 22 C 3.9382 -0.3272 -0.4196 C.2 1 UNL1 0.1141 23 C 4.0020 2.6897 0.9173 C.2 1 UNL1 -0.0057 24 C 4.0414 1.7236 -0.9364 C.3 1 UNL1 0.0480 25 C 1.6813 2.4242 -0.3218 C.3 1 UNL1 0.2453 26 C 2.7461 -0.4864 -0.1829 C.1 1 UNL1 -0.2596 27 C 1.3723 -0.2125 0.0356 C.1 1 UNL1 0.6090 28 C 12.9827 -0.7035 0.6130 C.1 1 UNL1 -0.0118 29 C 10.9297 -0.9122 -0.6660 C.2 1 UNL1 -0.1729 30 C 14.2049 -0.9853 0.7914 C.1 1 UNL1 0.0106 31 C 15.4570 -1.2582 0.9958 C.2 1 UNL1 -0.1490 32 C 16.5767 -1.9934 0.4593 C.2 1 UNL1 -0.8342 33 C 16.7310 -1.2049 1.6898 C.3 1 UNL1 0.4773 34 C 17.1314 -2.7742 -0.4229 C.3 1 UNL1 0.5459 35 C -0.8896 1.4991 -1.3955 C.2 1 UNL1 0.5543 36 C -2.2941 1.7446 -1.1945 C.2 1 UNL1 -0.0474 37 C -3.2747 2.8357 -1.2789 C.2 1 UNL1 -0.6355 38 C -3.5328 1.4424 -0.8667 C.2 1 UNL1 0.1358 39 C -3.6152 4.0620 -1.5306 C.2 1 UNL1 0.4298 40 C -4.5531 0.5672 -0.4468 C.2 1 UNL1 0.0165 41 C -4.4664 -0.8587 -0.5391 C.3 1 UNL1 -0.0904 42 C -5.8008 0.9697 0.1289 C.2 1 UNL1 -0.0900 43 C -5.6251 -1.3863 -0.0343 C.3 1 UNL1 -0.1124 44 C -6.5198 -0.1579 0.4152 C.3 1 UNL1 -0.1299 45 C -6.8645 -1.4743 0.5284 C.3 1 UNL1 0.0468 @BOND 1 6 35 2 2 20 8 1 3 20 29 1 4 39 37 2 5 35 36 1 6 35 5 1 7 1 41 1 8 37 36 1 9 37 38 1 10 36 38 2 11 8 13 1 12 8 29 1 13 13 16 3 14 24 14 1 15 24 21 1 16 38 40 1 17 14 22 1 18 14 11 1 19 29 19 2 20 16 11 1 21 41 40 1 22 41 43 1 23 40 42 2 24 34 32 1 25 22 26 2 26 25 21 1 27 25 7 1 28 21 23 1 29 11 10 2 30 26 27 2 31 7 5 1 32 7 27 am 33 43 44 1 34 43 45 1 35 27 4 2 36 42 44 1 37 42 2 1 38 44 45 1 39 19 28 1 40 19 12 1 41 32 31 2 42 32 33 1 43 45 3 1 44 28 30 3 45 30 31 1 46 23 18 2 47 10 18 1 48 10 9 1 49 31 33 1 50 12 17 3 51 9 15 3 52 17 15 1