56503366 -OEChem-03282405553D 48 52 0 0 0 0 0 0 0999 V2000 -1.6504 -2.9918 0.3991 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 0.5417 2.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 -1.1171 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 1.2373 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 0.0285 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 0.0914 0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -1.0864 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -0.5021 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2173 -0.2094 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6653 -0.3121 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 0.0753 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 0.2530 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 1.2427 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -1.0663 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 1.2686 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 0.1271 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.0404 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 2.4799 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 0.1545 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 1.0839 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -0.4976 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8749 -0.1563 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 0.8504 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 -1.1868 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -1.3527 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1181 2.2048 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -0.3653 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -2.5439 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 2.0261 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0605 0.7630 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -1.1231 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 0.6433 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0356 -1.3404 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3313 0.3407 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 0.1896 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -1.9833 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 2.1792 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -1.9410 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 2.4550 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 2.6219 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 3.3719 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 1.5860 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -1.9084 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7022 3.1924 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6730 -1.3479 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 -3.2785 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1620 2.8846 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1412 0.6547 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 24 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 27 2 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 56503366 > 0.8 > 1 60 51 21 45 43 47 9 20 35 32 27 37 44 23 46 22 64 19 55 52 5 49 28 42 11 14 15 39 13 63 25 41 31 59 3 29 10 48 34 40 12 50 17 54 7 61 16 58 56 33 36 18 62 6 53 24 38 26 2 57 8 30 4 > 40 1 -0.08 10 0.3 11 0.12 12 0.69 13 -0.14 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 0.14 19 0.54 2 -0.57 21 0.14 22 0.14 23 -0.15 24 0.23 25 0.44 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.28 30 -0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 6 -0.73 7 -0.49 8 -0.57 9 0.3 > 5.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 8 24 25 28 rings 5 3 20 21 22 23 rings 5 5 6 9 10 12 rings 6 11 13 14 15 16 17 rings 6 20 22 26 27 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 035E2C4600000001 > 87.112 > 50.851 > 10 15 17967253083804010587 10050765 1 18047194330009138165 100830 39 18409450276443216777 10165383 225 18335983095987676301 10299344 5 17167861976291492506 10411042 1 17904205081978211875 10666366 153 18202292390286531028 10674148 151 18114178657928708104 10951579 204 18126024688574514300 11315181 36 17561368400554188251 11409948 35 18200036124208933886 11719270 70 18131071541851634302 12013929 2 18343022182524759186 12089408 11 17240483619372476334 12133447 93 18266470810131518749 12144603 126 17749112214758047420 12758862 11 18201999953730335440 12838862 33 18335968806225534597 14117953 113 18273221898131589140 14150022 121 13045932487835902695 14251764 18 18186517704914745099 14251764 46 18410575088958046255 14294032 229 17896322415843984564 14344974 52 18060412539836772453 14429380 56 15482664706945937402 14556957 393 15841284726502072329 14918687 75 13407372806467126249 14933364 13 18410576180660448261 15142383 8 18412825794462406284 15183329 4 18413393124475374369 15289351 153 18270394984299668787 15347591 1 18119253006990617858 15419008 145 18042111094713198616 15461852 350 18131069376982148647 1577012 14 18408597051056738011 16087824 20 18335702690073655717 18335252 98 8358262544689781296 19611394 137 17823714139074888819 20105231 36 12612751298907391080 20554085 129 18059561486601771058 21033648 29 18199738301224775544 21150785 3 13398913133114955914 21585482 111 18188769419652680365 21756936 100 18410570700662610495 21792934 111 18131346420290990520 21792938 131 18265053536825765314 23524908 199 17846220994932549094 23559900 14 18272087257723673320 246663 6 11314310537885475955 24893992 56 18335420210147703931 249057 3 18410857685037512636 2851757 15 18413389860791261727 306946 40 17489575784887344208 3178227 256 13623533463333994070 335352 9 18408887351805522759 3552219 110 14273459154225597190 3633792 109 17846787277780844642 4073 2 18115029735098880962 4144715 1 17972604561019399210 4339292 15 16772939446632565359 5385378 56 17968093076012096883 54039377 194 11167930382676179901 58083652 198 16487258798958585922 59682541 35 7925624480093302230 6009941 240 18040439914479642555 6081469 158 17346318176978443026 6371380 46 18410291440775512834 99344 41 18411417306845375975 > 583.7 31.59 2.26 0.9 3.84 0.51 0.1 -12.24 -0.78 2.78 0.26 -1.87 -0.04 1.5 > 1285.525 > 317.6 > 2 5 10 $$$$