24816801 -OEChem-04202400323D 76 79 0 1 0 0 0 0 0999 V2000 8.4393 -2.5585 0.7119 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -0.7526 -1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 1.2362 -1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -3.9945 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 -3.0830 1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -1.8211 0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 2.4681 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -1.0741 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 0.0624 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -1.2061 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -0.1344 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 0.2881 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 -1.6812 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -0.6297 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.3072 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 0.5154 -0.9960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6031 4.1461 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 3.7791 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 4.1489 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 5.5060 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 1.2166 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 4.5652 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 5.9201 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 5.9132 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -2.9771 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 0.0152 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 0.0856 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -5.2157 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 -1.0661 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 1.3045 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 -4.9258 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -6.2007 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -5.7508 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 -0.9987 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 1.3720 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 0.2203 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -1.0496 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 -2.0242 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -0.8837 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 0.7792 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 1.1328 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -0.5823 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -2.6260 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 -0.9712 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 0.1371 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -0.8355 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 1.0813 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 3.3857 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 3.7908 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 4.4912 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 3.1541 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 4.8353 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 6.2742 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 5.4654 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 2.4310 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 1.8491 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 1.7983 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9413 3.8008 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 4.6165 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6053 6.9203 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 5.2344 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 6.1482 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 6.7006 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -2.0211 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2406 2.2240 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 -5.8585 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8415 -4.2772 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 -4.4511 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -7.1657 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -5.7980 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -6.3723 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -6.8020 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -5.2337 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -5.6926 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 2.3214 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 0.2903 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 25 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 55 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 24816801 > 1.4 > 2 99 26 90 43 93 115 106 110 57 96 81 85 17 116 82 117 23 107 61 32 101 24 97 48 51 102 49 67 80 5 76 16 92 111 74 114 41 113 37 44 88 64 98 50 86 7 39 55 14 112 40 33 87 95 27 108 19 56 53 100 70 35 69 84 15 79 68 59 83 104 28 78 94 66 18 22 36 54 75 89 103 105 46 71 109 42 52 10 72 25 60 20 65 21 9 3 58 29 11 4 8 34 91 13 77 47 6 30 31 1 63 62 12 73 45 38 > 29 1 -0.11 13 0.3 14 0.3 15 0.57 16 0.28 18 0.3 2 -0.22 21 0.06 25 0.78 26 0.3 27 0.09 28 0.28 29 -0.15 3 -0.57 30 -0.15 34 0.11 35 -0.15 36 -0.15 4 -0.43 5 -0.57 55 0.37 6 -0.66 64 0.15 65 0.15 7 -0.73 75 0.15 76 0.15 8 -0.51 9 0.06 > 13 > 10 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 4 28 31 32 33 hydrophobe 5 2 8 16 21 26 rings 6 17 19 20 22 23 24 rings 6 27 29 30 34 35 36 rings 6 6 9 10 11 13 14 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017AACA100000002 > 88.9353 > 50.747 > 10074138 170 18335707100529899329 11062273 23 18266761128635340593 11331351 85 18264774431725671507 11399510 152 18271511101410325736 11411753 3 18131073715394580212 11607047 74 17329425048639260133 11763715 3 17975439080331428981 12440610 7 18269845211685733524 12758862 56 18118399781815922387 13248334 5 17329427758177762653 13540713 5 17968679184740376012 13955234 65 17041771357424187243 14068700 675 18114740572546954670 15347591 1 18410291403434369504 15684973 49 18188793685853379574 15950262 2 15120731712694999569 16090146 7 17758076390629149279 16114785 44 18342175506430604789 16664035 1 18048878799504829523 16758388 162 17903378227600903339 18393751 57 18050293565731836393 19301679 30 18336560398852103466 22899556 10 18194685869607791425 255183 313 18190472566773153113 32027 91 17685773923432387275 3504750 166 18409449185099556578 3627633 1 18337668736732248093 4073 2 18337668621569626820 4144715 1 18341896260805554296 504843 32 18265896865304243293 6058803 2 18042988599929812068 6376802 90 18341335479209419566 6669772 16 17836368142355484653 6691757 9 18265609880053342140 6697151 62 17834934736303462903 6698420 124 18055354631061060144 6700243 42 17840346411932940340 77188 2 18049724319598160013 9555976 147 18335972104987245408 9896288 288 18411134728146498606 > 708.39 18.25 10.81 1.42 50.3 3.81 -0.02 2.48 -6.65 -33.6 -1.18 -0.75 -0.12 -0.44 > 1472.189 > 409.3 > 2 5 10 $$$$