134018 -OEChem-04252416493D 38 39 0 0 0 0 0 0 0999 V2000 -2.7288 0.9775 -0.3464 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 -0.2719 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 2.0829 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 0.2868 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -1.4953 0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 3.1906 0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -0.1375 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.8308 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -0.3218 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5229 -0.6636 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.2903 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.3865 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 0.8910 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -1.5193 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.8428 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -1.5674 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -0.4368 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -1.1748 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 0.1186 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -2.2271 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 2.1610 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 0.7720 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 0.9394 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -0.7075 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -1.9042 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5909 0.1755 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 -1.3824 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 0.1094 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -0.1510 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -0.4975 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 -1.7375 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -2.4481 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.7879 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -2.5374 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -2.4310 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 -3.1632 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 -1.9241 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 2.5108 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 3 38 1 0 0 0 0 4 22 2 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 21 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 134018 > 0.8 > 1 8 2 9 13 10 7 12 4 11 3 6 5 > 23 1 -0.08 11 0.08 12 0.05 13 0.07 14 -0.15 15 -0.15 16 -0.15 17 0.33 18 0.05 19 -0.05 2 -0.36 20 0.18 21 0.48 22 0.81 3 -0.65 32 0.15 33 0.15 34 0.15 38 0.5 4 -0.57 5 -0.57 6 -0.56 8 0.28 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 22 anion 3 7 9 10 hydrophobe 5 1 5 17 18 19 rings 6 11 12 13 14 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00020B8200000001 > 52.5843 > 45.733 > 106641 1 14924239226656266873 12011746 2 18412545388093899446 12236239 1 17458064867840334078 12403259 415 18336545010052301649 12596602 18 13695867004488761925 12670543 26 18339647746109159270 13533116 47 14908188521834148126 13540713 4 18195251254997566754 13668630 136 16989125357274118039 13862211 1 18412263939620605362 14170010 4 18060414738148112136 14251752 14 18186801349007968494 15048467 5 17385447613730454974 15183329 4 18408891715634934396 15196674 1 18337668728368952385 15849732 13 17561080315638490596 1601671 61 18336543833283912338 17834072 8 18343019982161521637 17844677 252 18338239366197782505 18222031 100 17988928856076210546 18681886 176 18202272636893400330 200 152 17632853114726839491 20612939 158 18341054102895793104 20645477 56 18187642480310029631 20735858 18 8790881865948338836 21267235 1 18410580621657015667 21279426 13 18411981373231642900 21307412 95 17916887758897599294 21637258 2 15554165862127381694 21709351 56 18342168994890743783 21792961 116 18263375719944563634 221357 26 18341892974306578236 2215653 11 18202563964820376590 22224240 67 10881692333835231052 22393880 68 18409444821259705523 23081809 10 17385442129062661466 23402539 116 17458345242788406855 23536379 177 17312822658876296770 23559900 14 18342168994627012753 23569943 247 17486508005285836046 3009799 131 18343862208701511312 335352 9 18411134744676826503 3411729 13 18194671791396721520 350125 39 18407477760529336525 3545911 37 18408602552983073523 4214541 1 18409163325356394843 4463277 17 18409166619380052506 5104073 3 18335697291256722793 542803 24 17095522894107167259 59755656 215 18410854330673238318 59755656 520 16153428350786294979 6328613 192 18041003942243346036 633830 44 18264475334139546487 90127 26 18261111932586654625 > 429.03 16.28 2.2 0.98 3.74 1.14 -0.31 -1.33 -5.2 -0.72 0.39 1.15 0.01 1.63 > 897.3 > 244.3 > 2 5 10 $$$$