69215828 -OEChem-04262408103D 49 52 0 1 0 0 0 0 0999 V2000 -3.2622 4.6743 -0.5552 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 -0.8170 -2.2505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -4.2326 1.7164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -1.0448 2.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -0.3564 -2.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 0.2655 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -0.7208 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -0.9320 -0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 0.1795 0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1420 -0.5004 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -0.9172 -0.3599 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9632 0.1005 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 1.5521 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.6379 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -0.2436 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 2.3112 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 -1.3095 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -1.3330 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 -1.8311 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 3.1418 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 2.1850 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -2.3608 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -0.8318 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 3.8462 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 2.8895 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.7201 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -1.4055 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -2.9345 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -2.4569 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -1.3642 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 0.2089 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -1.9126 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 1.0706 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -0.2583 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 2.1519 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 1.4553 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -2.3204 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -0.6064 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -1.3663 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -1.4792 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 -2.8544 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 -1.8671 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 3.2525 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 1.5510 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 -2.7706 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 0.0033 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 4.4894 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 2.7810 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -2.9045 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 49 1 0 0 0 0 M END > 69215828 > 0.8 > 1 5 11 12 3 7 15 8 6 16 14 10 9 13 2 4 > 35 1 -0.11 11 0.27 12 0.3 13 0.14 14 0.57 15 0.69 16 -0.14 17 0.12 18 0.27 19 0.27 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.18 28 0.18 29 -0.15 3 -0.18 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.66 7 -0.24 8 -0.81 9 0.36 > 4.8 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 7 9 14 15 rings 5 6 9 10 11 12 rings 6 16 20 21 24 25 26 rings 6 17 22 23 27 28 29 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0420265400000001 > 97.1045 > 41.001 > 10119406 146 17124810371369114182 10254770 206 16534555034346632046 10764073 3 13179415333687282430 11578080 2 17028492409461134063 11991303 11 18048052778149793350 1200032 147 16011822093694845045 12156800 1 17909513243814183417 12293681 25 16986601841002593404 12293681 4 18410292514965774959 12422481 6 17560258967077230947 12788726 201 18337942381683144667 13052359 8 18194967340141853896 13134695 92 17844807194904508025 13899415 180 18200016464818975062 13911987 19 17179999695942052804 14114211 80 16028759469315533345 14251757 5 18408323259375151607 14713325 29 18270128894339086454 14866123 147 17761197830820766642 15806764 133 18117837935573584739 17138139 8 17624372478521429565 17357779 13 18059558200993564949 1813 80 17845113907109277518 19301676 85 16759465678057231470 20587220 17 16261263782868610865 21304303 282 18192144889624811013 21344244 181 17269760109701456285 21703447 108 18412818098065927562 21860390 5 17907845551147643557 22182313 1 17631433645352816872 23175994 123 18340491174411985375 23419403 2 17059469903764292024 23559900 14 17679575903508742183 238 59 16899022849432397701 255183 451 18055082218074888903 2818148 4 18048343285843933153 3052486 1 18265880377193883881 3493558 16 17461166723064861348 404807 78 18042131952103081397 437795 70 18129648722075469157 4409770 3 18267874886711763777 59444896 2 17388803198368827954 59755656 520 17976536114021427620 6669772 16 17621885288328809318 81228 2 18341892965790250137 > 579.81 8.99 5.61 1.94 8.65 4.79 -0.26 -8.06 -3.82 -8.32 1.5 -0.36 -0.64 1.09 > 1232.942 > 334.2 > 2 5 10 $$$$