25356633 -OEChem-04242403183D 54 57 0 0 0 0 0 0 0999 V2000 -3.6166 -1.3917 -1.5347 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 4.6803 0.9587 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0689 4.5741 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -0.5956 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -0.3859 0.8285 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 -0.2322 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -0.5472 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 -0.8274 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -0.0735 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -0.3476 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -0.7104 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.7073 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.1722 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -0.9392 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -1.8218 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 0.0578 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.4503 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 0.4871 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -1.0596 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.9343 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -0.6813 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 2.6487 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -1.3113 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -0.7415 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 4.1090 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 -1.7231 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 -0.5789 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3356 -1.5510 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0363 -0.9866 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1085 -0.6377 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1738 0.8540 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 -1.6307 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 -0.0766 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 -0.5573 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -1.9222 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -0.4230 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 1.0232 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 0.7268 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -0.8605 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -2.4139 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 0.9698 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -2.6059 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 0.7536 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.0995 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 0.5123 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 -1.7090 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 2.5003 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 1.9554 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 2.1094 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 2.6255 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5846 -2.1645 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.1391 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3540 -1.8629 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8209 -0.8606 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 21 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 1 2 -1 M END > 25356633 > 1 > 1 11 27 3 33 8 39 23 15 19 37 16 24 21 10 30 29 28 26 4 42 18 32 12 41 35 38 25 20 7 17 34 14 31 2 9 5 13 36 40 22 6 > 34 1 -0.08 10 0.37 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.09 18 0.14 19 -0.18 2 -0.9 21 0.33 22 -0.11 23 0.04 24 0.23 25 0.91 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 9 0.37 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 25 anion 4 17 18 20 22 hydrophobe 5 1 5 21 23 24 rings 6 11 12 13 14 15 16 rings 6 23 24 26 27 28 29 rings 6 4 6 7 8 9 10 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0182E95900000001 > 79.2585 > 50.872 > 10050765 1 18121780522246226746 102385 1 17832703474543163283 10299344 5 17775288274399718638 11315181 36 15864069876031804839 11524674 6 9439402436829821097 12107698 1 18333447651790721388 12166972 35 15864073187161394926 12236239 1 16272209704068091370 12516196 113 18409449211117189095 12741549 16 17603585245109725021 12788726 201 18261104136899220011 13073987 5 18263073333135949490 13383665 225 18192453903926880716 13673619 4 18272650160274523664 13899415 154 18335430113893908253 13914758 101 13190331366463553486 14068700 675 18260266369311231012 14118638 360 18041277670037960202 14150022 121 18201159858296776865 14251764 18 16559031609887396167 14856354 85 18410578417785288535 14933364 13 16630809919645795730 14955137 171 18337114595946492335 15131766 46 15911334706907783560 15338160 23 18339645512415396593 15721738 202 18260270772069524988 15775530 1 17625549986612499359 15849732 13 14979959181168869258 18006028 8 18334012809125146239 1813 80 18341906190490264391 18608769 82 18341330007415848360 20238998 120 18413668020127423905 20554085 129 7853583357117785205 20721686 146 16414929535095684809 21033648 29 17846203442308448219 21304253 13 18343020017191640905 21641784 216 18187660071884690900 21927370 108 17968386662342595813 22224240 67 18341893017388483794 22311459 1 18409449198417150426 23845131 108 17546729249376584785 25019877 29 17418379107536366087 2747138 104 18335144215227405506 283562 15 18188207594262459987 3552219 110 17968107420812403957 469060 322 18336276643295179960 5219985 9 18334293188895720005 563151 97 8790347546310820463 5758199 1 18131634499741173970 58083652 198 18335137644175693537 5912855 24 18119243969799120267 5969126 39 18409726244791767181 9663363 56 18187640323888625255 > 578.96 20.91 3.47 1.47 15.89 8.16 -0.02 -13.38 3.66 -3.53 -0.39 -0.3 -0.04 0.44 > 1227.36 > 324.2 > 2 5 10 $$$$