3161537 -OEChem-05052413353D 50 52 0 0 0 0 0 0 0999 V2000 1.0157 -3.0267 0.3416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 -0.3380 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5856 -0.0342 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 2.4728 -0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9098 -1.0792 0.3228 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.0134 -2.1890 0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -0.4688 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.6176 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 0.1734 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6448 -1.1009 0.2836 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4416 0.2353 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.7065 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -0.4407 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -1.3691 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -0.3330 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -0.1564 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 0.6118 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -1.4341 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 0.9433 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 1.0463 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -1.2668 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 1.1106 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 0.0055 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6579 1.7734 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 1.3650 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 1.2085 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 2.1302 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 1.3982 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9387 0.0866 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 1.2788 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.2367 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -1.3525 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 0.2521 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 0.1365 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -1.4412 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -2.3816 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -1.4578 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 1.4939 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -0.0311 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 1.8194 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4149 0.1741 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7283 1.7049 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -2.1275 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 2.1273 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6302 2.0687 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1413 2.6769 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8325 1.1306 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 -0.6802 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 3.1931 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3193 1.7853 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 48 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 3161537 > 1 > 1 28 15 41 22 20 53 26 38 19 14 43 13 31 55 39 60 3 59 32 29 45 44 18 4 7 47 27 30 11 17 16 48 25 49 37 36 54 42 5 34 52 58 33 6 23 56 12 24 35 40 8 21 57 10 2 50 46 51 9 > 33 1 -0.18 10 0.96 11 0.37 12 0.37 13 0.3 14 0.3 15 0.1 16 0.57 17 0.06 18 0.18 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.12 25 0.71 26 0.05 27 -0.15 28 -0.15 29 0.22 3 -0.28 4 -0.57 40 0.15 43 0.15 44 0.15 48 0.37 49 0.15 5 -0.52 50 0.15 6 -0.52 7 -0.84 8 -0.66 9 -0.55 > 9.2 > 12 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 donor 5 3 26 27 28 29 rings 6 15 18 19 21 22 23 rings 6 7 8 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00303DC100000001 > 79.8536 > 60.988 > 10 15 18408600366406889810 10162869 55 16732703882526040902 106641 1 18260265265551796456 10666366 153 11025792081793535554 10883706 142 18187079560590165200 11315181 36 18273216370915224497 11409948 8 18340206409210173707 11724838 91 17894351077188238982 11963148 33 18260823792143551731 12730499 353 17846215523540099246 13422730 43 18259981582750723762 13533116 47 14907901518691007502 14216079 64 8286206055075769936 14251764 18 17676207965720804654 14251764 46 18344145890732346736 15419008 47 18060133219816144729 15510794 2 18272091569427993119 15840311 113 17967536792596615668 15849732 13 18412545405215818236 17686467 74 18335136518499045353 18335252 98 18343586234939882694 18608769 82 18412262848202844935 18681886 176 18408039628657343137 21095123 145 16988559148020611687 21130935 74 18265335014593528243 21150785 3 18040438793171216541 21267235 1 18409173221356664101 21365058 27 16630525129207196815 21792934 111 7853572384057092478 21792965 270 18127405877248166488 21795232 338 17631444721873234223 22224240 67 18113899351477971290 24771293 8 18335704914154409181 249057 25 16515980176335616989 249057 3 15913037742612443260 28498 318 10665225947941741336 4325135 7 18186241719639377567 5104073 3 18268429024209646995 5381727 24 18334009485374678770 5758199 1 18410857629155231313 59682541 35 18410856581151653617 67123 10 18410292519128788928 9663363 56 18334576859645048411 > 549.41 29.19 2.2 0.95 5.33 0.54 0.07 -8.46 -3.56 -1.66 -0.17 1.71 0.06 1.98 > 1155.374 > 310 > 2 5 10 $$$$