12303802 -OEChem-04262404013D 48 50 0 0 0 0 0 0 0999 V2000 -0.9426 0.7439 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -2.5201 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 1.4446 2.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -0.2158 -2.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.9182 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 2.5741 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -1.8790 0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -2.8019 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -0.3102 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -0.6193 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 0.0113 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 0.5681 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -1.5031 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 -1.7372 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -0.2554 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 0.5827 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -0.7410 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.6437 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 0.8873 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 0.0490 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 0.6204 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 1.5262 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 0.3360 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -3.3537 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 2.8688 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.5004 -2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 0.2763 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6871 2.3866 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -0.6900 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 0.7934 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 2.5720 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 0.1879 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -2.5574 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -2.8260 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -3.8170 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 -4.1579 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 3.2576 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 3.2973 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 3.1589 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -2.2892 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 -1.6455 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -1.5579 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 -0.6839 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 0.9367 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 0.0872 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 1.5985 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 3.3189 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0181 2.2156 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 23 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 12303802 > 0.8 > 1 3 6 7 4 2 5 > 33 1 -0.16 10 0.09 11 0.03 12 0.08 13 0.09 14 0.47 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.36 5 -0.36 6 -0.36 7 -0.53 8 -0.57 9 0.05 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 6 1 9 10 12 13 14 rings 6 10 12 17 18 22 23 rings 6 11 15 16 19 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00BBBDBA00000001 > 132.5482 > 55.868 > 10319926 262 18263910172673652984 10411042 1 17684657915230736667 10498660 4 18335987488964208349 10670039 82 17967824820469268366 11552529 35 15142108631999180705 11796584 16 18408044005598555730 12236239 1 17023182760235869448 12390115 104 18336839585301919625 12403259 415 18342176704066987177 12422481 6 17314211294268774883 12616971 3 16153709820940510637 12633257 1 15647047166417046737 12788726 201 16736665551770411874 13140716 1 17755308104346070811 13402501 40 18272080630452661152 13544592 145 18271538549876809974 13782708 43 18272093841571635782 14341114 328 16805318899126550169 15131766 46 14997427216973420327 15238133 3 17676489440914163692 1601671 61 17967535657527718124 16752209 62 18187652469412709610 17980427 23 17458065984489308983 200 152 15913336783630731386 20554085 129 18269254820906825617 20645477 70 17346330280027764182 21033648 29 18269823354497443568 21065201 7 18335709380988682722 21279426 13 18339651031516729446 21792961 116 18130805443221372700 22122407 14 15068335722807858199 22182313 1 18270689769406760434 22393880 68 18342740693729892687 23366157 5 17460029578897012843 23557571 272 18338521940332868272 23559900 14 18410300172528291836 23569914 152 16835441953258341469 3298306 158 18341057332627135198 350125 39 17971188119386082447 4015057 19 17203327848847251483 469060 322 18188511150256974681 495365 180 18200584813704523038 5104073 3 18115308848782069401 5265222 85 18119544365346745894 59755656 215 18336828567808628038 633830 44 18201711851788203269 9981440 41 18113623387124078915 > 529.27 14.08 2.95 1.7 4.53 0.85 -0.55 -8.35 -2.77 1.49 0.86 -2.69 -0.08 4 > 1152.087 > 289.6 > 2 5 10 $$$$