44280710 -OEChem-05032417533D 39 41 0 0 0 0 0 0 0999 V2000 -2.3182 -0.5674 -2.7077 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -0.8367 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -0.5315 0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 3.5978 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -3.3722 -0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -2.2492 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 0.0375 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.9316 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 1.4104 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 2.2648 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.3117 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 1.6886 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -2.6858 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -0.3206 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 1.9719 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 3.3445 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -0.7608 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -0.4863 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 4.1059 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -1.3667 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.0921 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.5324 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -2.4868 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -2.6610 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -4.0094 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -2.5703 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -0.4371 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 2.3162 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -1.6164 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 -3.0563 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 1.3771 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 3.8021 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -0.1504 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 5.1844 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 -3.0124 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -3.1618 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 -1.7165 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8699 -1.2212 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -2.0042 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 19 2 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 44280710 > 0.8 > 2 16 6 17 8 23 10 22 13 1 3 18 15 24 9 12 7 20 14 21 5 19 11 4 > 30 1 -0.11 10 0.31 11 0.31 12 -0.15 13 0.27 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 0.16 2 -0.87 20 -0.15 21 -0.15 22 -0.15 27 0.4 28 0.15 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.36 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.99 6 0.37 7 0.41 > 5 > 10 1 1 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 14 17 18 20 21 22 rings 6 3 7 9 10 11 12 rings 6 4 9 10 15 16 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A3AB8600000002 > 68.2493 > 50.777 > 10411042 1 18337956679866675794 1100329 8 18120938304713195809 12107183 9 18197511640809436769 121448 382 17190927775821330997 12160290 23 17405682810731675496 12236239 1 17701269268188064465 12553582 1 18337948974537338138 12788726 201 17685486555358606739 13009979 54 17988653960361806491 13140716 1 17835801172265396288 13533116 47 18269836579387536915 13583140 156 15870215209158905513 138480 1 18409730660028456682 13911987 19 17757267455003975821 13955234 65 18267590289093167993 14251757 5 17901943041531898612 14767858 380 18262257559885345710 15042514 8 17833837070883038474 15842332 3 17845371218942729095 17138139 8 16835980121076735575 17492 89 18339645646181706235 17539 30 17978220570098368868 1813 80 18201449021349109214 18915476 22 18118102879072980213 19427546 20 17974296417820993838 20028762 73 17766277957162004254 20101258 96 18267029345242966370 204376 136 17831018296911391185 20505436 4 17556316277757799357 20645477 70 18190164853903852499 20693207 138 17894346692185294511 21304303 282 16745609666834898820 2255824 54 18268715080840444786 23559900 14 18408878547302089323 23566358 27 18339926042446314335 23598288 3 17904784188447438028 3091708 16 9357591057919714968 3421961 26 18410578400388582706 4409770 3 17686060487533250293 458136 41 18120099639048896617 474 4 17979356692117488521 5309563 4 18338235968441580963 621550 5 17749402442313754295 633830 44 17911250734095334197 6669772 16 18123477339534387604 7970288 3 18340205193851811063 81228 2 17761744309563629449 8272917 22 18338519771880610577 > 438.77 9.01 4.76 1.41 2.5 1.99 0.88 -9.41 -0.13 -9.3 0.13 1.88 -0.56 0.23 > 937.564 > 248.6 > 2 5 10 $$$$