60188049 -OEChem-04252410233D 57 60 0 1 0 0 0 0 0999 V2000 4.9122 0.9466 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -3.3661 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6547 -1.4583 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -0.2291 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 -1.9843 -2.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 -1.2631 1.1217 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1433 -1.4964 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1265 -0.6395 -0.9224 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0610 1.5971 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 0.7500 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 1.0137 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 3.0048 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -2.3477 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -1.0686 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 2.1335 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9099 2.9914 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -1.3855 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 0.2409 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -1.9915 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 0.6273 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -1.6051 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -0.2956 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 0.1001 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.4327 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 0.8285 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9356 -0.1239 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2338 2.1870 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2697 0.2822 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 2.5930 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5859 1.6407 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 -2.1146 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -0.8498 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -2.5558 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.1869 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 1.6849 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7029 0.1432 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 0.6926 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 3.7325 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 3.3097 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -1.9539 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -2.8070 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 2.7175 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4070 1.7525 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 2.5263 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 3.9971 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 0.9751 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -3.0148 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 -4.0409 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.6515 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -2.3359 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 2.9424 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0684 -0.4538 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 3.6507 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6247 1.9568 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2884 -3.1596 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7812 -1.6564 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5193 -2.0853 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60188049 > 0.8 > 1 10 55 47 49 16 29 13 35 45 27 11 40 36 30 56 44 25 8 28 22 18 14 32 9 50 52 33 53 2 6 39 41 48 34 26 20 23 31 4 24 42 46 17 51 7 43 19 15 54 21 5 12 37 38 3 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396659100000001 > 79.4971 > 45.674 > 10 15 18187085066263744873 10280341 67 17985540298853744656 10554248 39 18198326382809421687 10673678 19 18271811267156740952 10816530 90 18131064944343920448 11315181 36 18409166611745146737 11409948 41 16199329607652250932 11578821 258 18336544916503297877 11991303 11 16558742451836355301 125118 31 18338234869589160833 12522641 24 18187081712211012386 13533116 47 17677332688833528211 13782708 43 10303806580302899113 13835254 42 17677328295203551020 14251757 52 18409730659997093945 14461889 52 17531536476332648499 14565420 104 18186799197387739146 14675020 138 15140676968917215616 14849402 71 18409167749279153129 15183329 4 15051734179570546413 15461852 350 17561356306670075109 1577012 14 18412258442025101455 16989713 51 17273405287849786079 16994733 274 18333728022845137153 17686467 74 18114743841787459609 20505436 4 18410570725994752734 21130935 74 18040999497754009259 21781051 124 12031782608674980373 23081809 10 18187081720642651955 24771293 8 18261110807194869141 24771750 20 17839181053893250441 25269216 80 17274531148979993109 335507 130 18270684289787834607 34797466 226 18202569449567414725 4073 2 18260269659873410171 4093350 32 18201723933578478748 4169191 19 18411699868849719493 4340502 62 17095520690688841731 44317340 157 17917990568305273453 46194498 28 17845664638260186590 504579 68 16702306745425677253 5080951 261 16515967077867135891 5109719 28 18412553111099206169 5265222 85 18343586253248763407 5758199 1 18186521020919310345 5937810 71 17846511313859514553 9831232 110 17916591920801450462 > 610.4 26.35 3.28 1.35 35.58 0.39 -0.02 18.14 2.13 -3.35 -0.37 -2.71 -1.04 -1.09 > 1312.997 > 335.8 > 2 5 10 $$$$