46395267 -OEChem-04252404133D 51 54 0 0 0 0 0 0 0999 V2000 -2.6046 -2.2602 -0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 2.0287 -1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 -2.2691 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 -1.8187 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 0.8904 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 1.6205 0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 -0.8140 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 -0.0146 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 0.5209 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 0.4142 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -1.4821 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 1.2233 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1996 -1.1115 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.0812 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 1.3139 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -3.2180 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3664 1.5368 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 0.3234 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.7186 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 2.0317 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 0.8892 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 1.6458 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1348 -0.0922 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7188 1.2330 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -0.0742 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0493 0.7913 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -1.1352 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 -0.2698 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 -1.2331 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6450 -2.3078 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 -2.1326 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -0.7836 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 1.7057 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 -3.8703 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7392 -3.5144 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 -3.3522 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 2.5767 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -0.1107 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 2.4234 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 2.8473 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5669 2.4410 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1880 -0.3355 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 1.3512 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4440 2.0279 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -0.0083 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 1.5343 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 -1.8828 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4285 -0.2852 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9382 -2.4251 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 -1.4411 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2853 -3.1960 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 22 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 46395267 > 0.8 > 1 13 11 19 4 21 14 5 7 9 16 20 6 17 8 2 18 12 15 10 3 > 43 1 -0.57 10 0.09 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.44 21 -0.14 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 6 -0.73 7 0.12 8 0.36 9 0.18 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 10 12 14 15 18 19 rings 6 21 25 26 27 28 29 rings 6 4 5 7 8 9 11 rings 6 7 9 13 17 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C3EF8300000001 > 99.7572 > 45.702 > 10 15 16200429195908747176 10119406 146 18334015021429586051 10299344 5 18259704501673360248 10319926 262 18201148953574791457 10580692 12 18412545422712237057 10666366 153 18261669285775884493 10917259 128 16199037089739251787 11331351 85 18186518812937875797 11374522 155 10159396740175579154 11524674 6 17561080332486382023 117089 54 17825679012597214195 11719270 70 17775570844703411822 11991303 11 14490479724054371297 12166972 35 18333731346791504400 12236239 1 18041841839693333325 12422481 6 18131067186390695654 12592606 108 18408886247777608551 12717326 25 18187662292672966075 13782708 43 18129938008848487318 13914758 101 18273217486841785241 14347332 77 17894619328303809572 14347424 109 17917706933783374544 14420673 8 18410011052815878875 14444916 359 17967254191653074067 14856354 85 15936415550821695611 15131766 46 17056660810733865528 15183329 4 18114175354349744663 15352257 5 18408039615593118958 15779827 34 16341180798287201966 16096371 109 15626231225797883294 16120349 21 18408323263775847733 16994733 274 10231763283509739710 18643901 69 18187649072557347726 19301679 30 17560246796142090588 19315958 150 18201434827215100728 19841028 212 18412825756145811442 20105231 36 17313108544599746499 20554085 129 12103559762981077956 20982279 24 17605282981432359323 21130935 74 18269554003922908019 21150785 3 13045943503714216288 21267235 1 17894912932072926597 21585481 151 18412826893526336250 21792934 111 14261361219411162896 21792965 39 18270977786484371931 21814621 53 18131063891659786307 22224240 67 12679463079700049908 23522609 53 17969809452107147812 23559900 14 18270955872801228553 23569917 315 18336269059148377763 23569943 247 17968928683031330170 3146122 72 16371590206097313780 3418910 222 10737285723565314559 34797466 226 12251899274926027688 3504750 166 18269833267967732359 397830 11 17416394579184254329 4073 2 18188211034183215290 4093350 32 16845297090082981310 439807 62 18335140857143624774 465052 167 18273214206240917468 5085150 59 18060421343623613135 5109719 28 8574421050516968142 5372103 7 13552059745301404094 5719381 82 18260825948696630082 6371009 1 12319455523524782219 9831232 110 18411137992558748126 > 584.83 27.59 2.6 1.15 12.61 1.39 -0.03 12.81 -2.28 0.51 0.51 1.86 -0.16 0.19 > 1282.104 > 314.3 > 2 5 10 $$$$