54676038 -OEChem-04182400473D 37 40 0 0 0 0 0 0 0999 V2000 2.4050 -1.8146 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 1.8164 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 1.9620 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -1.9684 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -2.4066 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 2.4040 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.0057 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.2094 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 0.2046 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 0.6990 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -0.7029 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.3918 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -0.3916 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -0.8616 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 0.8644 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -1.5548 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.5530 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 1.2957 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.2945 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -1.2342 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 1.2408 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 0.9388 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -0.9338 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -0.3250 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 0.3327 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -0.8513 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.8378 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 2.2902 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 -2.2910 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -2.2198 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 2.2285 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 1.6500 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 -1.6441 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 -0.5984 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 0.6091 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 2.1186 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -2.1248 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 54676038 > 0.6 > 1 7 8 12 4 11 3 2 9 10 5 6 > 35 1 -0.23 10 0.05 11 0.05 12 0.03 13 0.03 14 0.08 15 0.08 16 0.71 17 0.71 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.53 5 -0.57 6 -0.57 7 0.28 8 -0.12 9 -0.12 > 2 > 8 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 8 10 12 14 16 rings 6 12 14 18 20 22 24 rings 6 13 15 19 21 23 25 rings 6 2 9 11 13 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03424A4600000001 > 83.2707 > 40.65 > 10498660 4 14620790483703951267 10674148 151 18201167637695632140 11796584 16 15068614989780754041 12363563 72 15430042032373089047 12422481 6 18338798905472319539 12596602 18 18342740727688172049 12633257 1 18410855490192932984 12730499 353 13901913327344071565 12892183 10 18338516335284223110 12954195 1 13118264976902120639 12969540 114 14261350228510808913 13140716 1 18122626316632064205 13544653 18 17313103051035828885 13583140 156 18338783546843901197 13782708 43 15575541442266502258 13914758 101 17822004295229832517 14178342 30 18190463744646180356 14251751 18 15285648732586007281 14341114 176 18335139774183852450 14341114 328 18341898514650431057 14848178 5 15791735191344838931 14849402 71 18266452295656646504 15183329 4 9439407925502308403 15209294 21 18131346419040665974 15210252 30 13470400076650876810 15685185 35 17027993270396960692 17349148 13 17385734581511290723 17980427 23 17704070724947429453 1813 80 17386016052266842141 19377110 9 18338517546459725873 193927 3 15647057044688703258 19784866 240 15213023739103386729 1979834 28 18341626884018636391 19862831 5 8934997062292343431 20028762 73 18260266373406381394 20261772 1 18411134745156945638 20511986 3 18410844452955313115 20739085 24 18260551096078811742 20775438 99 12111211436292765929 20871999 31 8358261461983307590 21033648 29 17059792052439764147 21120745 212 16624869442946097798 21756936 100 17560790074591375782 221357 26 8934993755420850091 23559900 14 17772217257045211533 2637199 183 11312057621570353917 26918003 58 17821441361649191223 2838139 119 13973688295301331931 3009799 131 11167941360427634226 38570 142 17898875671249171596 392239 28 18408602586593869139 4058900 60 11671243898884676861 463206 1 14201689688195360617 465052 167 17240767293915800482 5104073 3 18338798888292451027 7064713 232 18201441359005691825 7808743 9 17060615628897118562 960060 61 9223230750064294050 > 479.27 12.45 2.08 1.61 0.06 0 0.02 -0.03 9.1 0.01 -0.29 -0.02 0 -0.97 > 1078.333 > 248.5 > 2 5 10 $$$$