17573032 -OEChem-04262402323D 48 50 0 0 0 0 0 0 0999 V2000 -2.3415 -3.6763 -0.0087 Br 0 0 0 0 0 0 0 0 0 0 0 0 -9.0938 1.0792 -0.4792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -0.6130 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 1.3144 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 2.3200 -1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -1.1720 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -1.7800 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 -1.1399 0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 0.9850 -1.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 2.6193 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 1.2587 2.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -0.9767 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 0.0067 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -0.2814 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 0.0583 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -1.6800 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.3449 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -2.3117 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -2.6634 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 1.3750 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 -0.9427 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 2.2918 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -2.0461 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4868 1.6906 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 -0.6271 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 0.6896 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 3.5258 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -0.9203 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 0.4865 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 1.4745 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 0.5747 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 -1.1158 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 0.4046 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -3.7038 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 2.1630 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 -1.9724 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 1.9355 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 2.5513 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -3.1183 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 2.7208 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8496 -1.4176 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 3.9284 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 3.2804 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 4.3019 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -2.0758 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9132 -0.3867 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 1.9950 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 0.3586 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 28 2 0 0 0 0 8 28 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 29 2 0 0 0 0 10 30 2 0 0 0 0 11 30 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 17573032 > 1 > 1 62 60 89 54 5 82 22 70 12 64 21 49 88 50 78 65 57 75 63 31 10 42 56 30 74 32 77 39 79 19 24 52 47 67 13 86 61 33 90 23 85 46 3 27 25 45 55 38 66 37 29 34 83 58 35 26 7 81 80 8 59 28 4 40 84 44 16 41 9 87 2 20 17 36 15 69 71 51 18 6 11 53 43 76 72 68 14 73 48 > 40 1 -0.11 10 -0.41 11 -0.88 12 0.08 13 0.08 14 0.42 15 -0.14 16 0.09 17 -0.15 18 0.11 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.28 23 0.3 24 -0.15 25 -0.15 26 0.18 28 0.59 29 0.2 3 -0.36 30 0.37 33 0.15 34 0.15 35 0.15 36 0.15 39 0.06 4 -0.36 40 0.15 41 0.15 45 0.4 46 0.4 47 0.4 48 0.4 5 0.24 6 -0.45 7 -0.45 8 -0.85 9 -0.41 > 8 > 12 1 1 hydrophobe 1 11 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 10 11 30 cation 3 7 8 28 cation 5 5 9 10 29 30 rings 6 12 13 16 17 18 19 rings 6 15 20 21 24 25 26 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 4 > 010C24A800000001 > 92.79 > 60.901 > 10 15 17967818266723785291 10006869 2 18337664218252826218 10906281 52 18270698510039669895 11719270 70 18409730655796857775 12422481 6 17894634772388618716 125118 31 18334579018927259213 12539765 74 17774732965778368119 12925494 130 18268706289258830560 13617811 41 18411133645366698289 14020679 6 17749954482828795643 14117953 113 18412832361309185942 1454969 45 18413107243426609799 14790565 3 18411705344115000137 14849402 71 18339929307381257417 15183329 4 15626227935061695272 15419008 145 18189324681418897760 15840311 113 18333453140305031157 15849732 13 18341894078593000703 16120349 18 18410007737444115349 18681886 176 18342730824549057171 21792934 111 18338224986357248688 23559900 14 18410851050499651899 24771293 8 18128521846910642224 249057 3 18343304743764894166 3178227 256 18335999622906053563 335352 9 18411704271064234038 34797466 226 16128660768595802048 350125 39 18410013196415925292 4073 2 18040723593117857179 5104073 3 18261669393973285642 6009941 240 17313111860472968683 6328613 192 18411703205558650011 > 577.7 21.85 3.57 0.91 14.89 0.27 0.15 -8.48 0.03 -1.17 0.04 -0.91 -0.33 0.32 > 1210.769 > 333.5 > 2 5 10 $$$$