9584288 -OEChem-05251319473D 53 56 0 0 0 0 0 0 0999 V2000 2.9448 -2.1344 0.3621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 2.7650 0.2174 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 2.6108 0.3662 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 0.4230 -1.4456 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 -1.5417 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 1.5363 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -0.7497 -2.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 -0.3458 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 0.6888 -0.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 1.1027 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -2.2510 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.1188 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.9780 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 0.2491 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 0.4866 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -3.5821 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -2.3928 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -0.5921 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 1.4079 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.8124 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 1.5075 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 2.4364 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 2.1470 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 2.4417 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.1778 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4950 -1.2637 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -1.2757 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 0.4944 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 -1.7139 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 0.0561 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 -1.0480 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -1.1919 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 -1.2684 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -2.7674 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -2.0505 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -3.8145 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -4.4143 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 -3.5439 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -2.6152 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -1.4821 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -3.2093 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 3.2103 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 2.5944 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 1.3874 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 2.8803 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 2.9645 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8328 -0.5391 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6840 -0.8813 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0545 -2.1932 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 1.3575 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 -2.5725 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 0.5748 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1247 -1.3890 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 47 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 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 9584288 > 0.8 > 1 110 9 11 176 184 4 148 141 178 56 33 58 68 119 146 163 38 132 121 109 98 111 29 174 156 25 175 161 114 55 168 90 77 181 134 52 152 182 83 150 117 122 115 97 166 81 99 113 128 88 164 177 169 144 139 118 158 41 147 165 30 129 78 7 100 179 124 13 180 162 102 142 153 72 28 27 31 151 160 149 126 167 51 87 171 57 2 66 143 105 137 172 96 112 42 93 65 106 120 36 173 154 45 73 145 103 34 70 16 159 79 53 80 76 130 101 3 49 131 125 183 32 135 140 12 108 138 54 14 48 85 69 18 170 62 8 136 19 40 95 6 21 82 91 46 116 64 71 20 43 84 157 61 26 10 44 15 127 37 86 123 67 133 155 5 107 24 75 60 92 59 74 47 35 63 22 94 104 17 89 23 39 50 > 34 1 -0.18 10 0.58 12 0.18 13 0.06 14 -0.18 15 -0.09 18 0.47 19 0.04 2 -0.08 20 0.1 21 0.29 22 -0.15 23 -0.3 24 0.23 25 -0.01 26 0.28 27 0.18 28 -0.15 29 -0.15 3 -0.29 30 -0.15 31 -0.15 4 1.29 42 0.15 43 0.15 5 -0.22 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.51 9 -0.71 > 5.6 > 10 1 24 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 16 17 hydrophobe 5 2 14 15 19 20 rings 5 9 10 21 22 23 rings 6 11 12 13 14 15 18 rings 6 25 27 28 29 30 31 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00923EA000000001 > 68.0703 > 50.825 > 10439779 11 18343014493642113194 10939801 23 18339920549847417016 12236239 1 18114179718390094648 12616971 3 17748831795831861308 12633257 1 18341057336826760452 12788726 201 18340780294256039369 13726171 33 18053976045364390676 13782708 43 13768225890435395432 14347332 77 18335134298079782461 14394314 77 18338234864766926512 15001296 14 18186800322811653522 15021287 119 17458065936738851005 15183329 4 18408047307736868245 15250474 111 18334576867132572822 15297060 5 18271239418595780594 16728300 4 18117260489435996722 17809404 112 17274827956415177062 17857418 61 18335135405996280004 19319366 153 17822573807086531498 20511986 3 18114167632668452976 20554085 129 17915729878505806769 21033648 29 16702016448891985272 23522609 53 18118996691427114141 23559900 14 18194393614026264377 3004659 81 18334303067552480004 3383291 50 18411418427716023219 338550 245 18260832557775020324 339767 52 18335131003961016634 3411729 13 17771899691949656808 350125 39 18411135819231091969 3633792 109 17749376062867351927 3680242 22 18261394378336977698 3882209 13 17051577811095786798 4073 2 18043814410418655624 439807 62 18114178657548892923 463206 1 18186522107635713794 5085150 59 18342731893378644479 5104073 3 18272090521414197481 513202 73 17096080290878936973 559249 180 18334006164420342697 7226269 152 17846216597029001897 9961470 85 17766273176456819034 > 618.83 17.03 3.55 1.5 4.82 0.51 -0.09 2.73 -4.8 -3.87 -0.48 1.71 -0.05 -2.52 > 1289.475 > 357.5 > 2 5 10 $$$$