53696 -OEChem-05142410593D 56 60 0 1 0 0 0 0 0999 V2000 5.8909 -4.0822 1.9577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 4.5466 -1.4255 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 4.7991 1.4718 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 1.3012 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 1.4953 1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -2.6374 -1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 1.9937 1.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 0.4620 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 -1.6246 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 1.3227 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -0.5342 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -2.2888 0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 0.2614 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 0.0126 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 -1.1882 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -1.4362 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 1.9694 -1.2679 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5353 3.3369 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 1.1175 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 3.4715 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5427 -2.2312 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 2.1800 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -0.0093 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2892 -2.3828 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 5.7765 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 6.1472 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 -0.6959 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6340 -3.0213 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 -1.9844 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -1.7801 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 -2.5433 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -3.8442 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -4.3619 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -3.5475 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.5465 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 0.9327 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 0.6733 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 0.1134 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -1.2956 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -1.8494 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 -2.1057 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -1.7280 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 1.9980 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 5.4075 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 6.6690 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4354 -1.3960 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 -3.0115 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 6.4444 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 7.0069 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -0.2934 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2490 -2.4155 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5309 -4.0193 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1806 -3.1286 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.5513 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -4.4569 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -5.3663 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 23 2 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 12 34 2 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 M END > 53696 > 1 > 1 30 16 18 46 47 11 49 23 17 15 45 38 24 29 19 51 12 48 25 31 43 42 35 41 40 4 32 28 36 34 13 27 39 7 21 50 37 14 10 33 20 6 3 26 44 9 22 2 8 5 > 36 1 -0.18 10 -0.48 11 -0.62 12 -0.62 13 0.3 14 0.3 15 0.3 16 0.3 17 0.72 18 -0.04 19 0.78 2 -0.33 20 0.12 21 0.57 22 0.62 23 0.43 24 0.06 25 0.23 26 0.23 27 -0.15 29 -0.15 3 -0.33 30 0.62 32 -0.15 33 -0.15 34 0.49 4 -0.43 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 8 -0.66 9 -0.66 > 8.4 > 10 1 12 acceptor 1 28 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 17 18 20 22 rings 6 11 23 27 29 30 31 rings 6 12 30 31 32 33 34 rings 6 2 3 18 20 25 26 rings 6 8 9 13 14 15 16 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000D1C000000001 > 88.6251 > 50.827 > 10074138 170 17691405213634789480 11135609 149 18265031678971324343 11170278 141 18338513036992570545 11991303 11 16964931978442797668 12107183 9 18198925647185882945 12293681 25 18192682632173079525 12342043 65 17967816089703309319 12608794 3 17767982934498488329 12788726 201 17976281057230305164 13533116 47 18266752453508394691 13782708 43 17896326986433135003 13955234 65 18122912190188289185 14004853 49 17111307749856326403 14294032 229 9726190279469002855 14400156 188 18264777721518327962 14844126 61 17903355905594496874 14910700 183 18123744525002098872 15219463 3 17175440695241634284 16993438 75 17623551069940552966 19611394 137 17981590586887861018 1979834 28 17828766489056449797 20775530 9 18264510432433207682 21049683 118 16911992619241508712 21133410 52 17912621778573483806 21133410 58 18337377349615616759 21421861 104 18058740233430922903 21716022 299 18116176461512756052 21814621 53 18115597071463904715 23845131 108 17260183822937950825 244849 19 18043225003677227119 24941158 1 18047779244667931171 3178227 256 18123470737732141096 32027 91 18335415812196917363 3380486 145 17984668243785742484 3383291 50 17617658756867831929 44317340 157 9006520286049931035 44802255 64 16746223155911138076 463206 1 18187655656563806563 4756326 101 14202542974318823198 50009960 94 18189037850159903843 5080951 261 17319852751698808816 5219985 13 10231743479458001867 5223283 242 18261385647311738157 5309563 4 18411981369041832884 613672 6 18198050392084441911 6201460 15 16810651337022143651 6673363 416 18341626872378453454 6695519 79 16842437252562279274 6697151 62 18339909468932092151 9658208 31 17043747174960643268 > 660.89 12.47 9.19 1.73 15.14 12.52 -0.02 -29.07 -5.2 -3.57 -1.71 -0.57 -0.39 0.86 > 1406.394 > 368.5 > 2 5 10 $$$$