69693741 -OEChem-04252412253D 37 40 0 0 0 0 0 0 0999 V2000 -0.0150 1.7113 -0.1648 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3849 0.4008 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.5457 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -0.1844 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 0.0784 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.1537 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 2.0658 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 1.1029 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.0022 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 2.6691 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 2.3981 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -1.1200 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -1.2224 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 1.5434 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 0.8266 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -0.7243 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 0.6078 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -1.4895 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -2.7614 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -0.4635 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -4.0445 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 3.1155 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -2.0841 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -2.5433 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 3.6805 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 3.2112 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -2.1852 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.1364 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 2.5805 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 1.6208 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -1.4558 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 0.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -2.4989 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -2.2433 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6492 -0.6641 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -4.5306 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -4.6294 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M CHG 1 1 1 M END > 69693741 > 0.6 > 1 2 > 31 1 -0.08 10 0.21 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 0.36 20 -0.15 21 -0.3 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 7 0.21 9 0.28 > 2 > 5 1 21 hydrophobe 6 1 2 3 4 6 7 rings 6 1 2 5 8 10 11 rings 6 4 6 12 14 16 17 rings 6 5 8 13 15 18 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0427712D00000001 > 102.8383 > 25.451 > 10411042 1 17257934222516961410 10616163 171 18409449146312585755 10906281 52 18262818301898106353 10967382 1 18409449189051210112 1100329 8 18049723215353370600 11132069 177 18408319977772315089 12715332 25 18271525389965055014 12839892 36 18266724810476470098 13140716 1 18337679710526605385 138480 1 17547009628608808855 13862211 1 18408599288074971963 14178342 30 18052814746072752904 14223421 5 18193840345028731359 14790565 3 18339089275379807716 15042514 8 18265615566331663666 15196674 1 18408040714682695201 15309172 13 18413113874223190075 15536298 74 18411418427599387336 15927050 60 17403747034928524013 16945 1 18194406576100095209 17492 89 18262234413415433578 19591789 44 18411418401824224278 200 152 18272363192408992517 20028762 73 17987235715238585943 20261772 1 18341051929373134035 20510252 161 18343303656378259784 20905425 154 18122627154172156214 21033648 29 18058991948489952944 21267235 1 18335428966762996411 21421861 104 17825668855035384523 221490 88 18115878579586984825 2334 1 18337391646642794353 23366157 5 17827086108275704658 23402539 116 18341887541082920894 23558518 356 18044666295342853873 23559900 14 18051405172123752106 23566358 2 18047746001990389733 2748010 2 18409165532289369245 2871803 45 18261105266533757537 335352 9 18264205803387914445 34934 24 18191865832952051680 350125 39 18409168809692677728 474229 33 18410572894330140642 5104073 3 18408603643193150320 59755656 215 18265054630648806439 6138700 20 18194689164333756910 6438718 38 17630322167381892454 69090 78 18340204189012936722 7364860 26 18052819143860722798 7832392 63 18051129486820861778 81228 2 17694756902970335394 8809292 202 18186524319285408289 90525 40 18412543223514973119 9709674 26 18194402182638721327 > 427.19 7.83 3.48 0.74 1.07 2.24 0.04 -1.08 -0.9 -0.31 1.07 0 0.26 0.18 > 968.312 > 222.1 > 2 5 10 $$$$