3034658 -OEChem-10091914353D 55 58 0 1 0 0 0 0 0999 V2000 -0.9295 -0.0425 -1.4247 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -0.2375 -1.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.2064 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 1.7780 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -0.1204 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 0.2305 0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3279 -1.0338 -0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0714 -0.9113 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8212 0.2900 -0.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5101 -0.2646 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4738 1.3929 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 0.4396 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0243 1.5982 -0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2443 -2.1627 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -1.7282 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -2.2134 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 0.5781 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -0.9183 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 -2.1056 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 1.4944 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 0.8784 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 0.5696 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 1.4494 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -1.0896 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 0.0665 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 -0.1441 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -1.1973 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -0.7487 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 1.2020 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 2.3201 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 2.3174 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -3.1265 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -2.2736 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.8545 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -2.3819 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.0440 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.4707 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -0.1210 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.5803 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 0.5666 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -2.0137 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 -3.0429 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 1.3328 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 2.5066 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 0.7174 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 0.3248 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 1.9451 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 0.6889 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 2.1533 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 1.7273 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 3.0396 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -2.0681 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 -0.6369 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -0.8636 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 0.5897 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 48 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 3034658 > 0.6 > 2 3 6 7 1 5 4 > 19 1 -0.34 10 0.34 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.06 3 -0.68 4 -0.57 48 0.4 5 -0.57 51 0.4 52 0.15 9 0.34 > 2.8 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 14 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings > 26 > 6 > 1 > 0 > 0 > 0 > 1 > 10 > 002E4E2200000002 > 91.8931 > 50.84 > 10366900 7 17917712409133038034 10498660 4 18409171004256954976 10863032 1 18410296878188285154 10906281 52 18271262551009404961 11112241 14 16985730202943909504 11315181 36 18130793373593111232 11370993 70 18334295387476000242 12011746 2 18411417319244428975 12236239 1 18060700563330425476 12403259 415 18410283719110434905 12403814 3 17167860867810063823 12788726 201 18130225930655824209 13140716 1 18120108417956548008 13224815 77 18343305851153572218 13533116 47 18200871781907696411 14787075 74 18413105069640550897 14790565 3 17907303148460937881 15196674 1 18408323259132636291 15238133 3 14273453639445312591 15375358 24 18409451396944098514 15788980 27 16298387976471234632 1601671 61 18187364328662196660 16752209 62 18262235517337468657 16945 1 18187659027837884875 17349148 13 18202003205511155569 1813 80 13973963220779885859 18608769 82 18261678190166436955 18681886 176 18337106873737822960 19862831 5 18410294700940552755 200 152 17989485221591520447 20511986 3 18188755206634530934 20645477 70 18201439130155354206 21029758 11 18342738533287177721 21033648 29 17346021316922788105 21267235 1 18409458002377258330 21279426 13 18265331712174601759 21285901 2 17895186646032970311 221357 26 18341323436542971637 23402539 116 18410571786713758270 23559900 14 18339073916692581169 2871803 45 18410576167490755190 296302 2 17022624173816279171 3004659 81 18187363178149401610 335352 9 18335139791764674438 34797466 226 17989494038632040765 34934 24 18334853939646732546 350125 39 18335991969010295449 3545911 37 18334859419787397983 3633792 109 18336821971081596743 465052 167 11167938095334767149 474 4 17168153346857080854 484989 97 18193274316259842935 5104073 3 18261395515970366818 5283173 99 18336823096115796893 59755656 215 18334580097439090142 9709674 26 18410018727500839942 > 504.32 11.04 2.12 1.23 0.18 0.45 -0.18 -0.99 3.08 -0.05 -0.37 -0.16 -0.22 0.18 > 1095.277 > 276.3 > 2 5 10 $$$$