22319225 -OEChem-04242415113D 48 51 0 0 0 0 0 0 0999 V2000 0.6606 2.2372 -0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 -0.0185 2.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 1.1303 -0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -0.0416 1.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -2.6826 1.1849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -0.1021 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.1316 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -1.2795 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 1.2055 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -1.2522 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.1114 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 2.3519 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.1018 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -2.5352 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -0.1920 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -0.1328 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 2.3714 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 3.5070 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 -0.2228 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 -0.1932 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -3.4768 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 3.5460 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 4.6814 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 4.7008 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -4.6446 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -0.0065 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -3.8304 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -4.8326 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 0.0566 3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -2.2076 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.1082 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -0.2151 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -0.1136 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 1.5080 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 3.5265 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -0.2697 -3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -0.0193 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -0.2172 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -3.3246 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 3.5639 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 5.5774 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 5.6149 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 -5.4066 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -3.9283 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -5.7349 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 0.0602 4.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 0.9705 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.8144 3.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 22319225 > 0.8 > 1 34 28 8 16 18 19 9 29 11 33 22 15 4 12 25 13 32 30 14 26 17 27 20 5 31 21 2 7 3 6 23 10 24 > 45 1 -0.57 10 -0.15 11 -0.04 12 0.12 13 0.12 14 0.34 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.16 28 -0.15 29 0.06 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.01 7 0.03 8 -0.03 9 0.62 > 5 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 12 17 18 22 23 24 rings 6 3 6 8 9 10 11 rings 6 5 14 21 25 27 28 rings 6 7 13 15 16 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0154907900000001 > 112.4444 > 40.598 > 10074138 170 18194093318486571281 10411042 1 18051427445666264343 11049842 53 18048883992072226574 11070050 100 17768258916443603465 11445158 3 13770222663928444406 11578080 2 17632025250578658616 11582403 64 17414121669775237716 11607047 191 17624658329926831568 12160290 23 18334848407849980183 12549972 3 17988637442345106818 12553582 1 18120380010124761894 12758862 11 18057338185018811518 12788726 201 18187654638729754195 13140716 1 18265906937176125295 13692114 37 18268420240527292167 13757389 114 18119559594277645228 138480 1 16535119083514586637 13955234 65 17257389440201057041 15219462 58 18054757742344253970 15297060 5 17909288900139769205 15324884 4 17775568641786037604 15328829 1 17603581920018774114 15842332 3 17676206875279224510 17974551 9 17695302012215172562 17980427 26 7820496844519495000 1813 80 17981617270491002839 19315092 285 16955584854296261928 20505436 4 17533241703420228204 20554085 129 17981877549893856489 21033648 29 18200032807154186272 23366157 5 17110735466870581085 3091708 16 8336713186268833597 376196 1 17700962245960166877 4409770 3 18336562555394645447 50150288 127 17749975296314113553 613672 6 18053089902857782703 621550 5 17486807257152237462 6679774 75 17609503717748045355 79837 15 18338513015891727531 9658208 31 18199470978149506564 9841814 1 17759801837690016763 9981440 41 18048046172907291201 > 570.12 9 6.85 2.41 8.28 1.81 -1.9 -1.22 -0.64 -16.51 -0.63 4.85 0.42 0.67 > 1257.048 > 303.3 > 2 5 10 $$$$