192197 -OEChem-04192406533D 42 43 0 1 0 0 0 0 0999 V2000 5.9395 0.5056 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 -0.4724 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -0.6284 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4349 0.5992 -0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0815 -1.9340 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 1.9189 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -0.3213 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 0.3087 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -3.1499 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 3.1470 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -0.3237 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.2951 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.0539 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.0715 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.0432 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 0.0303 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 0.2264 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -0.1934 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 0.2317 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -0.2142 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.8115 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 0.7558 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -2.1696 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -1.8080 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 2.1135 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 1.8451 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -3.2935 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -4.0518 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -3.0589 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 4.0518 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 3.2480 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 3.1008 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.5361 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 0.4838 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.0567 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 0.0867 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.0420 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 0.0171 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 0.4392 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -0.3823 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 0.4661 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.4470 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 M END > 192197 > 0.8 > 1 2 3 > 26 1 -0.53 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 0.08 2 -0.53 20 0.08 3 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.45 42 0.45 7 -0.14 8 -0.14 > 5 > 7 1 1 donor 1 10 hydrophobe 1 2 donor 1 9 hydrophobe 4 3 4 5 6 hydrophobe 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0002EEC500000001 > 53.312 > 35.522 > 10090160 65 18187080641761887338 10366900 7 18412544310046455161 10906281 52 18189353315691507849 11370993 70 16008745814193437987 12236239 1 17821726135493048968 12553582 1 18341040874638633871 128620 24 18411419492445016508 12969540 114 18336814385974192788 13140716 1 18268707397175601027 13224815 77 18339361855431015563 13533116 47 18040709235105087554 13583140 156 17167864200857620576 13911987 19 18335700576205285397 14787075 74 17895477028386815107 14790565 3 18341058479219937625 15209289 33 17846499244272723307 15848702 151 16917073247872542204 16945 1 18411418392901713934 17349148 13 18040999496893717146 1813 80 18201728357268744741 18186145 218 17346308289615652258 19784866 170 18340211782552130425 200 152 17822007605536709800 20028762 73 17914618495604879103 204376 136 18410292531829405790 20600515 1 18199486487524865012 22224240 67 18412544344844458851 23402539 116 18272365391178813414 23419403 2 17317077901772428489 23557571 272 17095521756257131245 23558518 356 17828768343743401673 23559900 14 17169252763837444738 23569914 2 14760650419925270491 26918003 58 17095243635338784952 3286 77 15068623824876641374 34934 24 18270402660113465633 351380 180 15574432128542063756 4214541 1 16008743598232879901 465052 167 17894919550295653259 469060 322 18338811030498046769 474 4 17488731415074563392 474229 33 18409167722849453114 5486654 2 18410298033808800774 57003041 33 18410290298335232964 59755656 215 18337115570915267918 59755656 520 18130787871260483598 633830 44 17847058899980836816 7495541 125 17676776482426744753 81228 2 18045792178281077209 > 399.85 10.42 2.1 1.24 0.2 0.01 0.03 -0.05 0.28 -0.07 -0.1 0.01 0.01 0.03 > 841.362 > 225.8 > 2 5 10 $$$$