91439 -OEChem-09042102363D 74 79 0 1 0 0 0 0 0999 V2000 -3.3126 -0.8984 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.2202 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 -0.9165 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 0.9495 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1638 -0.4097 0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8885 0.7743 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5935 -0.5942 -0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4920 0.5655 0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1707 -0.7402 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9708 0.4662 -0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9095 -1.4121 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 2.0402 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 1.9711 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 1.4193 -0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3270 -1.0182 -0.6077 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1546 -1.9579 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 0.2736 -0.1536 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6800 -1.9968 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 1.1935 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 1.0207 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -1.2803 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 1.3108 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 2.6927 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 0.7539 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 0.4305 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 -0.7327 0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1858 -0.6643 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 -0.8506 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 -0.7296 0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8422 -1.8808 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -0.4594 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 1.0389 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -0.5845 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 0.4058 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.1448 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -1.5647 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -2.3928 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 1.9289 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 3.0336 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 2.3086 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 2.6997 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 1.6847 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -1.2453 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.7230 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -2.2527 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -1.7557 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -3.0229 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 2.2096 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 1.0955 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 0.4941 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 0.5708 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 2.1008 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -2.3552 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 -0.8388 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 2.3842 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 1.1550 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 1.0499 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 2.5188 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 3.4547 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 3.1034 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 1.3187 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 1.1242 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6004 0.3913 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 1.4013 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 -1.2743 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 -0.4659 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 -1.6298 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2360 -0.8001 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 -1.8081 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3863 0.2131 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2008 -1.8698 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 -1.7749 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3486 -2.8469 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3334 -1.9010 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 71 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 25 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > 91439 > 0.8 > 1 2 > 8 1 -0.56 17 0.56 2 -0.56 26 0.28 28 0.28 3 -0.68 71 0.4 9 0.28 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 1 6 9 14 17 rings 5 4 5 6 9 11 rings 6 10 15 20 21 24 26 rings 6 2 17 25 27 28 29 rings 6 4 5 7 8 12 13 rings 6 7 8 10 15 16 18 rings > 30 > 12 > 0 > 0 > 0 > 0 > 1 > 1 > 0001652F00000001 > 115.8732 > 51.176 > 10 15 18334569188316844304 10299344 5 17274822462909438031 106641 1 17132110264935048498 11135609 99 18268431407653602767 11315181 36 18040721363565385417 11646440 116 18202005438751907280 11719270 70 18260825995318836474 11963148 33 18186794811799856218 12166972 35 18334579057218331868 12236239 1 17489870435842575232 12516196 113 18202563977452122776 12596602 18 17561367266097058683 13073987 5 18342456997843230360 13533116 47 18272932768811545784 13685833 64 18412826897414420217 13782708 43 18261956220136322694 13862211 1 18411982459557318168 13914758 101 15140952924765777150 14170010 4 18411979199729953088 14251764 18 17917712421970382224 14849402 71 17131263700737229544 14856354 85 15267058186221495813 15183329 4 16515400755230048405 15196674 1 18340206284782975352 15461852 350 14345800461403181075 15840311 113 17458350776151430700 17349148 13 17704078399789703785 17492 89 18123470471686859146 18335252 114 11025791024440828931 18608769 82 18337109072597951155 18681886 176 18412539912801790496 19319366 153 18334571352437522690 19489759 90 15502374517878056925 19841028 212 18041836203789595114 21130935 74 18131074792245143242 21150785 3 16950282914595367855 21236236 1 18341613672968389273 21267235 1 18413111658030595186 21781051 124 18042420168906920194 22149856 69 18270976682307570449 23516275 137 15481852158483303911 23522609 53 18054542246592373849 23559900 14 18267296706825780297 23569917 315 18335144185010835962 23569943 247 17902231109948969658 23576562 1 14707791621668871494 24771750 20 18047481302818931516 3004659 81 18113335315209027792 335352 9 18408888456277048254 3383291 50 18409168835351939707 34797466 226 16988849406089637972 350125 39 18413109442561122393 3545911 37 18409165519420291666 3633792 109 18261103055142662677 4073 2 18188213203833017042 4093350 32 16128657488259114184 4325135 7 18411979156780299719 46194498 28 17749387104521771924 465052 167 18131073740040874943 484989 97 18188781663607168731 5104073 3 18339080363311502768 58260988 393 15769501937398861490 59682541 35 18270961349000081994 59755656 215 18336265657375367702 7226269 152 9151176454714412135 > 599.78 19.55 2.15 1.11 3.04 0.43 0.27 -7.97 -0.27 0.18 -0.2 0.43 0.2 0.11 > 1286.173 > 330.9 > 2 5 10 $$$$