53362036 -OEChem-04192404383D 50 53 0 1 0 0 0 0 0999 V2000 -1.7069 -5.7771 -2.2095 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 2.3749 -0.3490 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 2.8061 -1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 2.7152 -1.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4901 1.4925 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.1343 0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 0.7342 0.3701 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4369 3.8186 0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -1.1594 1.4645 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6291 -1.1572 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 0.0269 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -2.2769 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 0.6533 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.3340 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -3.5216 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 -2.0756 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 0.3299 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 1.5057 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 1.4361 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -0.4738 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 1.7117 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -4.5651 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -3.1192 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 0.8592 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 2.0349 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 -4.3639 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 1.7306 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.1796 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 0.9228 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 3.0487 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -1.2279 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -0.9406 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -2.0822 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -3.6906 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -1.1422 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -0.3197 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 1.7707 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 2.0779 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -1.3360 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 0.6014 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 2.7003 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -5.5289 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -2.9488 -2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 -0.8079 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 1.0937 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 4.7057 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 3.8684 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8012 3.9411 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1959 2.2272 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2755 3.2728 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 53362036 > 0.8 > 3 26 17 10 30 24 28 9 14 25 22 2 21 15 31 23 16 8 27 6 4 20 18 5 29 13 19 7 11 12 1 > 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 032E3D7400000003 > 91.0707 > 50.765 > 102385 1 17910382123988132929 10369192 42 18335146371428101861 10721379 63 17553212004007892207 10815517 723 17985830569870365607 11115154 58 17618208947001418495 11421498 54 17773591608057387121 11445158 3 17901647290327281686 11488393 25 17981052916421035603 11991303 11 18412544335837910031 12342043 65 13407623357420947248 12597179 24 18059861649023046662 12788726 201 18194389211516221451 13149001 5 17774427408234064384 133893 2 17697044634849502763 13540713 5 18115856555812336290 13690498 29 17840599411613964182 13757389 114 18339371871548373645 13911987 19 18413110546030393185 1454969 45 18408317805473339893 14556957 393 17684942679871873260 14790565 3 18409448072697882049 15131766 46 15142672716324771030 15276724 80 18194409024268448874 15444296 8 17768534141731306223 16114785 44 18043537311586144442 17539 30 18125715940090872703 17980427 23 17386014970436295181 1813 80 17337603696640814430 19427546 20 18195531617609324388 20101258 96 17832156291366700202 20587220 17 12113630083192363583 21033648 29 18411691089298491256 21120745 212 17905896120841098167 21344244 181 18059301958892014526 21365058 27 18272942613641108887 21781055 127 17986680273140601656 21792965 20 9726497980112622125 23559900 14 17831578674675073179 249057 3 18409729518384826898 2838139 119 17895186658554316373 340366 18 18339361860702546018 3552219 110 15361947293517844050 3610482 184 17896616153426448772 376196 1 17969215634238977017 38695281 34 18338795615733118659 4017518 198 18129940054303739470 4058900 60 18268153059132969625 437795 70 17485623160629088807 44249763 50 18198060485990816512 4461854 278 18269287906201235395 469060 322 13985218998580986522 504843 32 18409450306244380275 5219985 13 18335700511833860589 563151 40 18060415825038725287 6058803 2 18189320425164485658 6669772 16 18200030629969744478 6691757 9 18060701672260527530 6898599 12 18266182906052703164 9658208 31 18200579393407966128 > 594.63 13.7 6.6 1.69 12.35 10.13 0.39 -20.69 4.05 -8.77 4.2 0.08 0.92 -2.61 > 1276.339 > 337.1 > 2 5 10 $$$$