53338912 -OEChem-04242400153D 57 59 0 0 0 0 0 0 0999 V2000 -5.3045 -2.9627 -0.5777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4342 2.0850 -0.4541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 0.4309 1.4376 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 1.3861 2.8871 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 -0.2661 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 -0.9356 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -0.3340 -0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.1327 -2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -0.5229 0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 0.3007 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.1854 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 1.3443 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -0.9783 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -0.1241 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 0.0166 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 0.8505 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 -0.6014 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 -0.3235 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 0.7741 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2911 0.6553 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2999 -1.7535 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5959 0.0763 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 1.8917 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.0094 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 1.1042 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 0.4677 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 0.0675 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -0.4788 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5907 -1.8502 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 0.3753 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7877 -2.3674 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7268 -0.1420 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8556 -1.5133 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -1.1322 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -1.9527 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -1.0400 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 0.3334 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 0.9413 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -0.4116 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 1.0386 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 1.8105 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 2.1195 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3709 0.8464 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 0.3083 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7807 1.6156 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3789 -1.9087 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7840 -2.4809 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0818 -2.0203 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6877 0.0573 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2954 -0.5964 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 1.0835 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 2.4345 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 2.5989 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 0.1299 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 -3.4334 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5693 0.5089 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7875 -1.9160 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 24 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 53338912 > 1.2 > 1 103 29 31 123 112 41 83 98 92 44 49 142 170 37 105 166 82 129 128 162 87 89 120 145 38 164 67 10 63 146 51 156 172 119 36 167 39 46 42 22 133 35 16 150 28 61 111 127 48 73 171 20 80 14 148 9 12 53 116 59 52 144 81 30 34 50 159 161 33 65 68 100 132 79 54 62 23 11 78 45 151 109 13 160 15 118 154 40 139 72 141 130 143 96 149 26 137 102 155 74 157 131 163 93 104 32 153 17 117 88 136 2 57 58 97 77 110 86 99 140 5 134 25 69 121 64 91 114 101 158 76 3 168 135 56 165 108 55 75 6 126 107 19 66 147 90 70 8 113 106 4 43 27 125 124 152 24 85 60 122 18 21 94 115 169 95 7 71 84 47 138 > 35 1 -0.18 10 -0.55 11 -0.42 12 -0.42 13 0.3 14 0.3 15 0.27 16 0.27 17 0.78 18 0.28 19 0.57 2 -0.18 23 0.36 24 0.62 25 0.58 26 0.12 27 -0.18 28 0.03 29 0.18 3 -0.24 30 0.18 31 -0.15 32 -0.15 33 -0.15 4 -0.38 42 0.37 5 -0.43 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.57 8 -0.57 9 -0.66 > 9.6 > 9 1 11 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 18 20 21 22 hydrophobe 5 3 12 24 25 26 rings 6 28 29 30 31 32 33 rings 6 9 10 13 14 15 16 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032DE32000000001 > 75.0087 > 45.672 > 10 15 15770058323988035020 10076449 9 18113900468011271117 10190206 1 14707198899761095533 10299344 5 18113054935243041599 10674148 151 18040714767286922849 11135609 99 18271807977153458559 11135926 11 18341603807729340839 11146851 88 16805328794799609198 11409948 35 10665490922403850152 12089408 11 18040435469415227052 12144603 126 18114464470453310481 12539745 222 18201720640151439601 12664476 115 12967127194879364938 14150022 121 13901918782548929371 14344974 52 13262688066745689943 15064986 266 17168148927631515741 15183329 4 15647047166918232369 15461852 350 18333452028135458436 15510794 2 18131354076730017398 1577012 14 14490740222991452469 15840311 113 18260832627465519748 16992752 21 18409170991372709508 17686467 74 18131909369332386800 1818759 1 18413392033849391966 18608769 82 18130785681185761374 19611394 137 17274820293776672923 20105231 36 17418094317372546646 21150785 3 17676204667629033140 21591340 7 10592038051006860308 21756936 100 8718825380160134097 21792961 116 17988922241689833829 21927370 108 17632300064156721064 232437 2 18333733507560162438 23522609 53 17896627045400935605 23559900 14 16371015142954716173 23576562 1 12180425594672156203 24771293 8 12895076219713081225 249057 3 14562538387797598094 3178227 256 16773795909827999654 3552219 110 17917435349589163864 3711267 37 9223228593764825982 395649 100 16588311622062892827 4173938 188 18337386136880294930 4461854 278 16271928237955044852 4625314 4 18343020008427470432 4760202 170 12613043816472529310 54039377 194 18408604772806062687 57303763 39 17274254101687504174 57676310 188 17821725010022578299 5937810 71 12829754199663677151 59682541 35 17846495946207143522 6081469 158 13406790017795857614 6201320 215 8646226812820561039 636775 8 18412549812385137134 67123 10 18260267452069847844 9953998 17 14836401445809886877 > 647.16 35.53 2.05 1.62 46.83 0.87 -0.49 15.4 2.21 -4.24 -0.27 0.61 -0.63 0.24 > 1319.574 > 379.4 > 2 5 10 $$$$