4480383 -OEChem-05211304523D 47 48 0 0 0 0 0 0 0999 V2000 -3.5863 2.2937 1.4745 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9700 1.0595 1.3035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -0.8147 1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -0.4494 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -0.8363 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -0.3149 -1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -2.1706 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -2.2087 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1137 0.7648 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4198 1.3179 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1263 1.6202 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -0.6091 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 -0.2719 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 1.1019 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 -1.1273 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4077 1.6776 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 1.5740 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 -0.0884 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 1.2081 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -1.5312 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 0.6433 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.0191 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -1.4423 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 -0.6532 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 2.9728 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.4585 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -1.2382 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2215 0.5940 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6781 2.2075 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 2.6908 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6406 -1.2862 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 -2.2006 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1970 0.7989 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3811 2.0791 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6458 2.4337 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 1.9240 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 -1.1235 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -2.5833 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 -2.0450 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -2.4305 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -1.4072 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 -1.3916 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 3.5654 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 2.9740 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 3.4840 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -2.6810 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -2.9653 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 46 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 4480383 > 1.4 > 1 15 54 3 41 71 22 60 56 70 35 13 37 45 42 4 65 75 52 24 47 32 73 40 19 76 67 66 25 18 16 31 6 44 72 69 14 36 62 77 8 78 64 74 27 5 21 68 57 7 12 59 53 61 33 49 23 46 51 26 11 30 9 39 48 43 2 63 55 28 20 50 58 17 38 34 10 29 > 34 1 -0.11 10 0.14 11 -0.15 12 -0.15 13 0.08 14 0.11 15 -0.15 17 -0.14 18 0.08 19 -0.15 2 -0.18 20 0.34 21 0.18 22 -0.15 23 0.34 24 -0.15 25 0.14 26 0.57 27 0.57 3 -0.36 30 0.15 31 0.15 32 0.15 36 0.15 39 0.15 4 -0.36 42 0.15 46 0.37 47 0.37 5 -0.57 6 -0.57 7 -0.43 8 -0.43 9 -0.14 > 10 > 10 1 1 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 17 18 19 21 22 24 rings 6 9 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00445D7F00000001 > 73.7603 > 52.305 > 10280341 67 17241598413755305597 10429389 143 18410853257200614961 10533779 1 16987422313660570568 11387372 6 10591746677022530625 11991303 11 16343699975748765182 125118 31 18334299777449405196 12592606 108 8069737469731503873 12838862 33 18340475716571310513 13668630 136 12967126103978517035 13673619 4 7925913660247214030 14347424 109 18260546728482323298 14420673 8 8286193938651001801 14444916 359 8070027783419171993 15183329 4 18201726162724716072 15289351 153 18200876176450232418 15419008 145 18262230029187215000 15684393 108 11384113046961293912 16989713 51 17130137831417780735 17134984 74 11887679464399143660 18643901 69 9223234056888574698 195137 95 17822005376939430525 20105231 36 10592039172563238613 20157964 124 18202291273458500806 21130971 5 10735872924317232549 21150785 3 15841549665279607711 21267235 1 10087636001386252591 21344244 181 10664100047766225060 21403212 168 17676203559221866634 21585481 151 12468644927713974792 21585482 111 18265618861474088660 22864921 267 16226319318893082210 2748736 6 18343026575300532488 2835820 25 15430585166259998109 3103668 31 15553020337802866966 312425 54 17095525140987188450 3918712 181 18411980260566231097 393628 179 18202557402121476312 397638 26 16153428350617359609 4093350 32 16443338728717053371 44249763 50 17131540735092054558 465052 167 11386363764701611682 5283384 27 18410292510385847759 54039377 194 10231753405548772969 5470011 282 11815895665540528298 54728670 133 16443887393614906590 6058803 2 15071472753498611050 636775 72 18334295341181335317 636775 8 12031783691301624453 6371009 1 18410302410254427053 6394761 36 13912324585983786627 9995097 26 12103558710334190719 > 530.02 31.47 2.53 1.36 9.03 0.74 -0.16 19.76 -2.06 0.69 -0.03 -0.92 0.43 0.7 > 1084.112 > 313.4 > 2 5 10 $$$$