5678709 -OEChem-03182423053D 39 42 0 0 0 0 0 0 0999 V2000 2.0773 1.5640 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -2.1117 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -0.3196 -0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.0203 -0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 0.2424 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -0.8395 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 0.4427 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -1.0033 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.4279 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 0.6269 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 0.1455 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -1.9492 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -0.4774 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 -1.7634 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 0.1839 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -0.0442 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -0.0736 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 2.7648 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 2.0027 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 0.0870 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 -0.1445 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -0.2041 -1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 -0.2739 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 -0.3038 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -2.9582 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -2.6266 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.2850 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 3.3768 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 2.7078 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 3.2899 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 2.2188 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 2.0958 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 2.7923 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.1143 2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -0.1223 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 -0.2299 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3166 -0.3510 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 -0.4045 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 0.6157 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 11 2 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 5678709 > 0.6 > 1 3 5 2 4 > 32 1 -0.16 10 -0.14 11 0.34 12 -0.15 13 0.08 14 -0.15 15 -0.15 17 0.31 18 0.14 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 3 -0.53 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.62 5 -0.01 6 0.09 7 0.08 8 0.47 9 -0.06 > 1 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 7 8 9 rings 6 16 17 21 22 23 24 rings 6 4 11 15 16 17 20 rings 6 6 7 10 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 0056A67500000001 > 78.6692 > 40.657 > 10447042 23 18408038486085174998 11796584 16 16226049977204277114 12107183 9 16767911112425820723 12166972 35 17988922301360518617 12236239 1 17846501439370211673 12403259 415 17603868914218364193 12516196 113 18343862220964128921 12596602 18 17060334141199082034 12838862 33 18337099173315499140 12969540 114 18114455729799269638 13140716 1 18265621068943723808 13288520 33 16558749018893908603 13533116 47 18131633370485878914 13760787 5 18412548708071912096 13862211 1 18411417281096320362 13911987 19 18188224168546504270 14294032 229 16772963485617359473 14347332 77 17985273967735689510 14386348 63 17748831821379820187 14573314 32 17167860837887821151 14739800 52 14274319067155802134 15183329 4 18337946806148078637 15475509 35 14764076597774851070 15788980 27 18413387614253918349 17349148 13 17775006799559540743 17357779 13 18259982652176936205 17492 89 18051974719448114142 1813 80 18201451237261979708 18222031 100 18272926107475005530 18681886 176 17418084455642103826 19489759 90 15936411143636811939 200 152 18343301453376073641 20028762 73 18130785612651342758 20511986 3 17917981772439208089 20612939 158 18410012164927734468 20645477 70 18335420136600743314 21033648 29 17749100119217875917 21033650 10 16485600700246022104 21236236 1 18337392634818107973 21267235 1 18341621399128894198 21285901 2 17967807206876946190 21641784 216 18042422265230918788 21792961 116 17676211226550710550 22061861 79 18114181917075779223 221357 26 18261664914153421725 23175994 123 18041286521332554437 23402539 116 18273217473682355441 23522609 53 17844836799993488145 23557571 272 14476696199466079457 23559900 14 16515685486008494450 23569914 152 17110695901104609991 23569943 247 17628374679419573086 2871803 45 18261111838197496488 29717793 49 17989492905055950244 3004659 81 18186800275535052822 314194 84 18272652346217717611 335352 9 18409735076183310494 34797466 226 16443360770547582230 351380 3 17775844623140834799 4098825 35 18408880708277450021 4340502 62 16660358190967036666 46194498 28 17676769880893381837 5104073 3 15912760726297388307 5283173 99 17749382607886204389 602551 16 15410888587135770103 67856867 119 17131261488707615857 7471813 234 17988923388124621849 > 471.32 14.2 1.85 1.25 2.46 0.57 -0.05 -2.19 3.71 -2.56 0 2.15 -0.04 -0.48 > 1065.044 > 246.7 > 2 5 10 $$$$