11969465 -OEChem-05102414353D 61 66 0 1 0 0 0 0 0999 V2000 0.6848 -2.7164 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -0.4994 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0060 1.6676 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 -0.3120 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 1.4077 0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -1.3423 0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2940 -0.3033 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2029 -1.1999 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8214 -2.1843 -1.0922 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6752 0.2789 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3006 -0.3254 -0.7969 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1766 0.4370 0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2165 -1.7425 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 1.1120 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.1312 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -2.0797 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 -0.4807 0.0026 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5998 -1.9376 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -0.7028 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 1.9077 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 0.0487 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 0.0732 2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.1087 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 2.4135 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 1.5168 -1.5402 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0351 1.4993 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.7204 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2713 1.9393 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.0050 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -1.5643 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -2.5615 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 0.6234 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 0.3255 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -1.7097 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -2.4696 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 1.5580 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.7775 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 0.7697 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 2.1740 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -3.1347 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -1.8375 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -2.5414 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 -2.3866 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 0.0561 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -0.8276 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -1.6551 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 2.5921 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 1.9886 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 -0.5580 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -0.0613 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 0.7439 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 0.1680 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.9499 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 3.4291 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 2.4846 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 1.8529 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 -1.0770 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 2.1941 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -1.7798 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5518 1.0978 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 2.9845 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 57 1 0 0 0 0 3 25 1 0 0 0 0 3 60 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END > 11969465 > 0.8 > 1 4 2 3 > 24 1 -0.3 11 0.14 13 0.09 17 0.28 2 -0.68 23 -0.14 25 0.28 26 -0.15 27 -0.07 28 -0.14 29 0.71 3 -0.68 31 0.1 4 -0.23 5 -0.57 57 0.4 58 0.15 59 0.15 6 -0.04 60 0.4 61 0.15 7 0.09 8 0.09 9 -0.05 > 3.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 6 1 6 7 9 11 13 rings 6 12 17 20 21 24 25 rings 6 4 23 26 27 28 29 rings 6 6 7 8 10 14 15 rings 6 8 10 12 16 17 18 rings > 29 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6A3B900000001 > 109.8999 > 55.967 > 10366900 7 17275097315009505883 10411042 1 17692531534718374823 10498660 4 18411141303424307197 10675989 125 17401203370507302605 10763959 59 18187369831354417580 11961588 58 18337100203305277327 12236239 1 18186796998464736114 12422481 6 17894629253962551780 12596602 18 15936698180754855132 12633257 1 14273747243462089455 12788726 201 17201642134856868249 12969540 114 16630527358384743838 13224815 77 18337114462776184483 13402501 40 18261108560668724733 13583140 156 17603872216652602360 13631057 29 17917144017952314559 13911987 19 18273498987261258100 14251764 30 10592041362700906876 14856354 85 9151167692469698417 14950920 106 11675463781288667533 15183329 4 18412265026289041934 15463212 79 18260543450684330923 15510800 12 12822421625295363381 15788980 27 17749393667437020962 17349148 13 18131628967648424586 173720 79 18411127044670941914 1813 80 11959745888514948064 18608769 82 18411983594494372627 19489759 90 17022621996257408081 20197701 30 18410292519355876118 20511986 3 18340474647825749026 20715895 44 18336264539982322532 21033648 29 18114454660832623312 21279426 13 18342183233082181822 21859007 373 18115295688828720516 22393880 68 18342164601065190711 22950370 63 9079116657305273270 23402539 116 18343020017106770574 23522609 53 11314882198392179726 23559900 14 17916861438973622416 23569917 315 18201727258316897494 2838139 119 18337104666082649436 32027 91 18055083051599439294 350125 39 18271250533654013755 3737641 26 9367084258731822028 5104073 3 18041849406602549459 5283173 99 18409726244770869452 8863177 126 9583219661333460572 9981440 41 18187088364334814259 > 567.46 14.24 2.45 1.45 13.9 0.32 -0.32 -8.05 2.15 -0.67 0.56 -1.36 -0.12 0.63 > 1244.214 > 303.9 > 2 5 10 $$$$