69145449 -OEChem-04242405023D 46 49 0 0 0 0 0 0 0999 V2000 -5.1263 -2.8289 -0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 0.9303 2.2827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 0.7088 2.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -1.9759 1.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 -1.7975 -0.9482 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 0.4666 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 0.3269 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 0.2670 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 1.4667 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7296 0.3954 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 0.6076 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.1368 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 -0.7443 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 -0.7784 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.6877 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 1.5009 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -0.2100 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 0.4585 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -0.2823 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 0.2260 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 2.6706 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8920 1.2854 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -0.1387 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -1.9124 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 -1.4219 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 0.7728 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -0.8175 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -1.6707 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 1.0612 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 2.3872 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -0.5343 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4308 0.9060 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.5354 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -0.6540 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.0817 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.4225 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.4701 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 1.3059 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 2.3189 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 1.3087 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 0.8603 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -2.2196 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 1.8109 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -1.2391 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 -2.7690 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9999 -1.0914 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 25 2 0 0 0 0 5 27 1 0 0 0 0 6 26 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69145449 > 0.8 > 2 14 4 10 6 9 8 11 13 5 7 12 3 1 > 34 1 -0.57 10 -0.14 11 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 0.3 20 0.23 21 0.14 23 0.05 24 0.54 25 0.16 26 0.16 27 0.47 28 0.15 29 0.15 3 -0.71 30 0.15 31 0.15 34 0.15 38 0.27 4 -0.8 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 5 -0.62 6 -0.62 9 -0.14 > 4 > 11 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 3 5 6 27 cation 5 2 3 11 12 20 rings 6 5 6 23 25 26 27 rings 6 7 9 10 13 14 16 rings 6 8 11 12 15 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 041F136900000002 > 83.9949 > 55.912 > 10595046 47 17967813834655041980 11045977 3 18060133271455302667 11135926 11 15502365734074020282 11315621 246 17967249810564489335 11524674 6 17275383214209071207 11545043 162 18413386549049288123 11796584 16 18411981342987692674 12166972 35 17846493746963069720 12236239 1 16732977588223443581 12403259 415 18130210589138293216 12616971 3 15338836499356730680 12788726 201 17604703366430360665 13073987 5 9871478625151185829 13590594 115 16128660751521247248 13631057 29 14996862029584338529 13673619 4 18343024418957749176 13782708 43 18201715163292534174 13862211 1 16702300131692668420 13914758 101 15913331256740953809 14251764 18 14333125295758446610 14528608 73 16732984228427246268 14849402 71 14261053446719445506 14933364 13 18409168805376293348 14950920 106 16845014640681658507 14955137 171 18201717392064406633 15021287 119 15410895180026756961 15131766 46 16054033714758428465 15183329 4 18340770351728515674 15352257 5 18344148102651521710 15361156 5 18411699915671775901 15461852 350 9367338241385039785 15537594 2 17313097541125518881 18335252 98 18411142476425223518 18681886 176 17967814993884924180 18927931 339 18334010614760965543 20105231 36 17895206471723496779 20567600 75 18342176661354762494 21033648 29 17988342824140736176 21267235 1 18186804725538143307 21623969 137 17632581539539340622 21641784 216 13623811554009183198 21792934 111 16845000218502634530 21792961 116 18059296453545040558 21859007 373 11455352573977040866 220451 1 17603299341351519755 2297311 6 18335420158117712981 2303208 19 18272932747589488082 23035841 295 18260264123048193617 23081809 10 16588015801889949840 23522609 53 16199325350453378384 23557571 272 18339358565913952293 23559900 14 18335697273586554117 23569917 315 14996284704676266232 23569943 247 14691472533325012692 24771293 8 16588309449321170260 255183 451 17971755725780599631 335352 9 16845567617478100412 34797466 226 18333454235996737484 4073 2 18334299772685322787 46194498 28 18409447016779609660 465052 167 17489310802469134846 5265222 85 18339086003294924878 59755656 215 18342738472936271423 7495541 125 18201718479239115544 8863177 126 17916582180121213470 > 524.87 18.65 1.97 1.43 9.45 0.52 -0.65 4.58 3.33 -2.94 0.3 0.91 -0.17 1.73 > 1172.396 > 279.5 > 2 5 10 $$$$