56593028 -OEChem-04252420423D 43 46 0 0 0 0 0 0 0999 V2000 5.3217 2.0271 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -1.5370 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -0.2846 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.2382 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 0.2640 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 2.5172 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6135 -2.0384 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -2.5946 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 -0.5460 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -1.5479 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 1.0309 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 0.9636 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 0.3222 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 2.3296 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.9550 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -0.9351 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 -0.9270 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.3304 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -1.5599 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -0.7720 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9587 0.0824 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 -0.8556 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0862 0.8532 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2104 -0.0850 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2119 0.7695 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 -2.4556 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -2.2440 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 -3.5921 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -2.6473 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 0.0598 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -0.2720 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -1.5109 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -1.7472 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 3.1871 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 1.9288 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -1.4494 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 0.8356 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.5385 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1037 0.1507 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -1.5191 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 1.5148 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 -0.1503 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0903 1.3687 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 14 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 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 56593028 > 0.8 > 1 21 11 28 13 17 15 29 27 10 8 30 25 32 12 3 6 39 26 34 19 7 2 22 23 24 36 4 9 37 16 38 31 5 18 14 20 33 35 > 33 1 -0.57 10 0.3 11 0.64 12 0.23 13 0.05 14 0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.83 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.71 6 -0.71 9 0.3 > 6 > 8 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 5 3 7 8 9 10 rings 5 4 5 6 12 14 rings 6 13 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8A8400000001 > 77.0604 > 40.66 > 10835480 77 18337950207234968024 11273773 46 18188494570971639762 11409948 41 17987782013825139423 11719270 70 17917712387616477895 11796584 16 17632301236824834118 11858739 19 18411981356082947974 12236239 1 18202565111576618379 12838862 33 18341878707216128346 13533116 47 18202562887036708416 13685833 64 18409450271857930322 13782708 43 18187935044550135147 13914758 101 18342741767571573009 14117953 113 18201722813072627822 14251752 14 18334573525626884909 14251764 18 17988927760622231880 14647877 103 15575265469116446229 14933364 13 18186239541684665941 15119646 104 18060142007165666127 15183329 4 18408319965172087273 15419008 47 17967529047699981949 15475509 8 16805606936443855236 17857418 61 18202563982058378166 18335252 114 18411127036076148389 20567600 75 18186801378993663999 21130935 74 18271246113996087803 21150785 3 12829495857058237155 21236236 1 18272091548649774665 21267235 1 18340775862572495790 21279426 13 18334572413172294245 21365058 27 14418137296940095257 21792934 111 18342728594986062672 21859007 373 18189596311581908301 22061861 79 18334574641954443751 22224240 67 11527941253342464740 23402539 116 17203332243195004241 23559900 14 18339637944803859913 23929065 36 16199873843630868297 29717793 49 18273217491199737348 3004659 81 18259984869065304298 3014965 18 18410009922854514142 3103668 31 17897158027237702045 328311 84 18186525406197191563 335352 9 18411982472526752863 34797466 226 16515692173472664198 3633792 109 18340483374993533857 4072396 5 17346885554526240260 4073 2 17968663851084435378 4144715 1 17677623123750126585 46194498 28 17676206901260162044 59682541 35 10231742414943753789 59755656 215 18040995111848425427 6299153 45 18200041633823013585 8988823 20 17131827690552289880 9965369 4 18343023259696530433 > 482.83 20.59 2.28 0.87 6.28 0.27 0.07 -5.08 1.39 -3.95 0.08 1.16 0 0.8 > 1058.927 > 262.3 > 2 5 10 $$$$