49873810 -OEChem-04172422003D 67 75 0 1 0 0 0 0 0999 V2000 -0.9272 -0.2860 -1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -2.4738 -0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 2.4307 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -0.9344 2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -1.0636 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 2.5606 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 4.1852 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -3.0681 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 2.3238 0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.2902 0.9448 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5124 0.2212 1.0584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6302 0.7412 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0967 -1.1429 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9266 0.8100 0.4164 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6477 -0.7461 1.5072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9265 2.1692 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1293 0.1182 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0513 1.0990 -0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4630 -1.2592 -0.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3712 2.2263 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 0.1943 -0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9827 -0.0231 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -2.1076 0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5296 -0.0939 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0674 3.0611 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.8156 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -2.8858 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.9878 3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 1.1895 -2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 -2.1108 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -1.0880 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -1.7926 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.6027 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.2493 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 -1.2001 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 1.2600 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4006 0.1327 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 1.0458 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 0.9744 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.6587 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.9755 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 2.9564 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 2.5102 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 0.6665 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 -0.6359 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 0.9309 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 -2.7195 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -2.8477 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.2309 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -3.9387 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -2.9039 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -0.0402 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -1.5412 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -1.5644 3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -0.2962 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 1.9890 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 1.4366 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 0.2497 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 3.4533 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 -2.4335 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 0.0911 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -0.6995 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -1.5852 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -1.6837 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -1.8324 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 2.2020 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 0.1734 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 55 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 59 1 0 0 0 0 7 25 2 0 0 0 0 8 30 2 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 49873810 > 0.8 > 1 > 32 1 -0.56 10 0.28 12 0.28 13 0.56 16 0.34 18 0.28 2 -0.56 21 0.28 23 0.06 24 0.2 25 0.66 26 0.14 27 0.28 3 -0.43 30 0.66 31 -0.28 32 -0.29 34 0.49 35 0.28 36 -0.14 37 -0.29 4 -0.68 5 -0.43 55 0.4 59 0.4 6 -0.68 60 0.15 66 0.15 67 0.15 7 -0.57 8 -0.57 9 -0.57 > 1.8 > 17 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 13 14 17 19 rings 5 3 12 16 18 25 rings 6 11 12 15 18 21 22 rings 6 17 19 24 26 31 32 rings 6 24 31 34 35 36 37 rings 6 5 15 21 22 23 30 rings 7 2 10 11 13 15 23 27 rings 8 1 10 11 12 13 14 16 20 rings > 37 > 12 > 1 > 0 > 0 > 0 > 1 > 4 > 02F9039200000001 > 228.4463 > 89.13 > 10675989 125 16965748356893958965 10863032 1 18121217576376308447 11115154 58 17774421877555851021 11578080 2 17843701975006921248 12035758 1 18189919602944885795 12107698 1 18335417998339831472 12236239 1 14851607695806135202 12403814 3 18412269457946400155 12422481 6 18265915681360535041 12788726 201 18409721833855060313 13140716 1 18265061412396775107 13224815 77 17847065480314047326 13402501 40 18412263943123833476 13583140 156 17603303752356889576 13782708 43 18202291278069999022 14790565 3 17693099561175206561 14856354 85 14979955921325797060 14955137 171 18263940989259050371 15361156 5 18339095864476377030 15849732 13 18411992373380989891 16945 1 18196635338421094889 17349148 13 17988922262958662850 17492 54 17970881450779904813 20775438 99 16899865075298089927 21033648 144 18130783525481157696 21033648 29 18341041952675938712 23557571 272 18408042935507594412 23559900 14 18198622130189602014 3380486 145 18267036131164687139 350125 39 18272373109694109796 469060 322 17556550434668600486 497634 4 17775292689472604843 5081480 168 16985499061194952988 508706 21 18341334388429800300 57527293 21 18342465854398487186 57527306 92 14996550769304627919 57527452 28 16128369441739575551 70251023 43 17832982025027116163 9709674 26 18271527486045979524 > 708.62 10.27 3.36 1.82 14.23 1.52 0.42 -0.45 -0.73 -2.5 -0.48 -1.17 -0.56 1.11 > 1638.409 > 357.3 > 2 5 10 $$$$