3084605 -OEChem-05112413563D 52 54 0 0 0 0 0 0 0999 V2000 -0.1479 -0.4613 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 2.1762 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -2.7141 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 -0.1263 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -2.5729 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 3.0896 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 3.2414 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -0.0886 1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -0.4759 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.9088 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.3278 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 0.9845 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -1.4998 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.6838 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 2.1285 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -0.1888 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -1.4287 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.9398 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 0.3809 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 0.2874 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.1859 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -0.0007 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -0.1955 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -0.1023 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 2.8024 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -3.2286 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 -0.1573 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -3.5128 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 0.1237 2.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 -1.8515 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 0.4475 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 0.2549 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -0.2520 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 2.8487 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 3.8355 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 2.2863 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 2.8098 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -3.3633 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.2023 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -2.5622 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 -0.0969 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 0.6970 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -1.0921 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -3.0383 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -4.2976 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -3.9804 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 1.1416 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -0.6386 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3475 0.0161 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -2.3851 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 -1.9107 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -2.3185 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 15 2 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 3084605 > 0.8 > 7 14 17 15 1 12 9 6 18 5 16 8 13 10 3 11 2 4 > 34 1 -0.16 10 0.09 11 0.08 12 0.08 13 0.08 14 0.05 15 0.47 16 0.08 17 0.08 18 0.09 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 -0.36 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 14 15 18 rings 6 10 11 12 13 16 17 rings 6 19 20 21 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002F113D00000007 > 153.3731 > 60.969 > 10411042 1 18195804064728893790 10622 236 17915149465374064351 10673678 19 17241628271913779324 11421498 54 17560806502319239003 11796584 16 16370443367148943889 11963148 33 18335974346254350782 12107183 9 17912654505907183521 12236239 1 17846217800073057117 12422481 6 17630052555178231783 12553582 1 18411692175755599428 12596602 18 17774723164551838665 13140716 1 18194399129149082568 13402501 40 17967819366309487347 13533116 47 18272645775444905107 13540713 4 18193256534678389500 13544653 18 18261958453344834189 13692114 37 18198047274328710930 13782708 43 17530968008090199563 13862211 1 18409162204058785086 13911987 19 18041574614695125996 14739800 52 16558170726837486568 14790565 3 17903929099167258028 14849402 71 17774435114170940672 15361156 5 18040438772414195213 17492 89 18123464986902761686 17844677 252 18411138026475504517 1813 80 18271537398487906453 20028762 73 18272649073616435110 20511986 3 17917702527067761689 20645477 70 18261664935321848045 21033648 29 17967800665805739085 21133410 230 14671788767138488227 21197605 99 18194401323550881635 21267235 1 18413671309781507868 21623969 137 18260271862431685075 21641784 216 17969236563926087836 23522609 53 18056791821449397896 23557571 272 17168135707379015061 23559900 14 16515687779763370253 23569943 247 17913783721413552518 314194 84 18409735040673688851 335352 9 18409730695253176630 345986 75 17916861318545590200 34797466 226 16805327703682659805 3633792 109 18341039771480840015 3737641 26 18269000778018278198 4073 2 18187364389662235203 46194498 28 17603861256471303765 508706 21 17241051015334909755 5104073 3 18194678168984650152 59755656 215 18334576837247409734 70251023 43 18268426832827363714 7970288 3 18267861684115113327 > 564.56 14.11 3.41 1.5 11.64 0.67 0.85 4.38 -0.54 -4.77 0.25 2.52 0.08 0.18 > 1225.489 > 309.9 > 2 5 10 $$$$