4419942 -OEChem-04192414553D 51 54 0 1 0 0 0 0 0999 V2000 7.3109 -0.0772 -0.0341 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 2.0873 -0.3408 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -2.1541 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 2.9650 0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 1.8272 -1.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 3.4383 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -1.6494 0.3486 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5115 1.0456 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -3.9610 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6332 -4.3582 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -2.4809 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -3.4247 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 -1.9627 1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -0.6017 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -4.8524 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 0.6959 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.9809 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 0.0852 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 1.7964 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 1.4237 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 -0.2561 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 2.4205 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 0.7391 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 1.4896 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5093 2.0750 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 0.4880 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 2.0374 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 0.0186 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 1.5679 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.5585 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -4.1187 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -4.3197 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -5.3910 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -2.3132 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -2.1950 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -3.5732 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -3.6790 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -1.3338 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.7835 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -4.7466 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -5.9057 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -4.5935 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 0.2808 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 -1.2901 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 3.4688 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 0.4716 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 2.8481 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0494 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 2.8184 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -0.7701 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 1.9982 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 4419942 > 0.8 > 1 29 11 18 36 31 3 8 38 13 20 5 26 30 37 19 17 34 4 10 7 6 15 12 14 16 2 25 27 23 21 32 24 28 22 35 9 33 > 35 1 -0.11 11 0.37 13 0.37 14 0.11 16 0.21 17 0.47 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 4 -0.57 43 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.84 8 -0.75 > 5.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 14 16 17 18 19 20 rings 6 18 20 21 22 23 25 rings 6 24 26 27 28 29 30 rings 6 7 9 10 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0043716600000001 > 77.9384 > 55.864 > 10190108 129 18190752019590245051 10940486 97 18118973722505861908 11135926 11 18338230463073963029 11578080 2 17097761371454462685 12156800 1 16555894699039769134 12422481 6 17752183029631712416 12788726 201 17612037379016288570 13402501 40 18342742910185990924 14028597 1 17703525302797300089 14659021 117 17838035358380789712 14725015 67 18193559097791516747 14790565 3 18410293618524879009 15131766 46 15576708238814877972 15297060 5 18273216374075808795 15664445 248 17834959668224703275 15927050 60 18411697682690325303 16719943 64 18409730677440681154 18681886 176 18336259136802928232 19315092 285 14476129852304219372 19591789 44 18122065562166813771 20028762 73 18342454859239576597 20197701 30 18410290324068041871 20567600 347 18334863774863228131 20642791 35 17980209577826660469 20775438 99 16403336606583443447 21033648 29 18272642497910683432 21133410 230 17609258741313810234 21133665 82 18409170979489854446 21344244 246 18341612573198428903 21781051 124 18042988634051763843 23558518 356 17831853921200248012 23559900 14 18271804687599718392 3004659 81 18333452050038140740 3178227 256 18337124435912201673 3298306 158 18408888429673755487 3383291 50 18337390547479710098 340366 18 17968946412772475868 3411729 13 18189053097355801891 38695281 34 18413388730993297487 4017518 198 18343306951404465062 4073 2 18264206002011704888 5085150 59 18341886373458750490 5265222 85 18334868259236899220 532947 4 18341339877018651190 5385378 56 18265904553580500697 59025328 239 16404208553041749566 59755656 215 18411983524762117836 59755656 520 18408597080757057886 6138700 20 18410014291358240158 6669772 16 18272655602051010894 9709674 26 18052259784911463032 9981440 41 18335426759572274051 > 593.74 12.17 5.31 1.22 8.49 7.14 -0.04 -8.86 1.46 -0.54 0.14 0.57 0.95 0.01 > 1267.503 > 334.6 > 2 5 10 $$$$