49792141 -OEChem-04242410013D 42 45 0 0 0 0 0 0 0999 V2000 0.6270 -0.5045 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 2.6341 -0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1682 -1.3007 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 0.4406 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 -1.9866 -1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 0.9075 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 0.7910 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.4025 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 1.8593 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 2.1770 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -0.8867 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -1.2191 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 3.1123 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 3.2710 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 1.6880 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -0.7473 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 -0.0028 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -1.5081 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 0.8513 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 -1.2932 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -1.2269 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 0.4153 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 -1.7292 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 -0.8751 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 -1.8332 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4300 -2.6314 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 2.3194 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -2.2772 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.9904 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 4.2579 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 -0.2492 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -0.2709 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -1.6460 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 1.8621 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -1.9682 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 -1.1299 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3261 1.0841 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 -2.7429 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 -2.2241 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5063 -2.8017 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 -2.7567 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9254 -3.3719 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 25 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 49792141 > 0.8 > 1 17 12 18 7 6 15 10 3 8 13 2 11 5 14 19 4 9 16 > 38 1 -0.28 10 -0.15 11 0.05 12 -0.01 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 0.12 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.16 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.62 7 0.14 8 -0.05 9 0.09 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 6 7 8 12 rings 6 17 19 20 22 23 24 rings 6 5 11 16 18 21 25 rings 6 6 7 9 10 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C48D00000001 > 85.0923 > 45.776 > 10050765 1 18410013213074691836 10076449 9 17560528314237403094 10411042 1 18411420583899855600 10622 236 17485344992729794711 11963148 33 18047467021931281034 12107183 9 18199199404006623057 12166972 35 17822014224265877901 12516196 113 18413387618480411274 12616971 3 17774718762210392973 12760667 363 18412262822733526617 13402501 40 18411138017537410079 13533116 47 18270965777581070145 13540713 4 18337090324580913989 13631057 29 18262519187422067898 13673619 4 18187085057547196765 13685833 64 18410856568514781747 13782708 43 18186799205967234115 13862211 1 18409167675915932386 14068700 675 18113057116738658532 14117953 113 18272088275863284719 14123256 34 18411141329131080167 14931854 50 17749104457251272923 14955137 171 18131349687917135452 15183329 4 15357695271104035530 15927050 60 17909829083309739988 17138139 8 17748542645801438538 17492 89 18121781896767753763 18222031 100 18341335518095830778 18335252 98 18343021069975586422 1979834 28 17418382389155019910 19841028 212 18265613376816487651 20028762 73 18273215313261850871 20567600 70 18408881850100291490 20771845 171 17896041121593438604 21033648 29 17273675599361838490 21049683 271 18410015468538950068 21130935 74 18197501929989009643 21267235 1 18411704278920789319 21279426 13 18334568037038872261 21792934 111 18272366482754887825 2260408 40 16916523457593317143 23522609 53 18047506423808696085 23559900 14 18335978761670024481 249999 5 18198057182918431544 3004659 81 18040715874348897518 329604 57 18335989692582897468 335352 9 18337389349500183013 3383291 50 18409447012200169755 3421961 26 18340767134381656224 465052 167 18343587360315889844 5104073 3 18272936037782863977 5718773 13 18410571834148939031 59682541 35 18201145621239254674 59755656 215 18335421223222642642 6138700 20 18334857212939527747 636775 8 18269846324853143062 6700243 42 18050312287846838668 8863177 126 18115598187258875483 9709674 26 18117842320813834697 > 507.5 18.37 3.27 0.87 12.5 2.12 -0.02 -18.93 -1.13 -0.52 -0.14 -0.9 -0.24 1.27 > 1133.784 > 269.6 > 2 5 10 $$$$