102303 -OEChem-10101915413D 61 65 0 1 0 0 0 0 0999 V2000 4.9002 0.5881 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 1.1463 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 0.1727 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 0.2689 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6686 -0.9759 -0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1827 -0.9395 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8933 -0.1362 -0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4867 0.3363 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8233 1.4898 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -2.1426 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -1.6461 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 1.6246 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 0.4226 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 -2.2075 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 0.1003 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 0.4932 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -0.9184 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.5269 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -2.0760 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 0.1174 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.7515 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.6847 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 1.5853 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -0.9053 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.2233 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 0.2293 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3733 0.1863 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.0212 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -0.9187 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.2191 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 1.4059 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 2.4081 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.0467 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -2.3904 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.8021 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -2.2318 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 1.9206 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 2.4561 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -3.0370 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -2.4968 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 1.0884 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -0.6457 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.3187 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 1.4186 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 0.5806 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 1.3500 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 2.5166 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -2.9980 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 0.7615 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -0.8867 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.0565 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 1.7651 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 0.6968 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 2.1762 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 2.1114 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -1.8625 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5818 -0.6227 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 1.1572 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9093 0.2286 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6963 1.0259 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 -0.7303 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 22 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 23 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 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > 102303 > 0.8 > 1 2 > 16 1 -0.43 13 0.14 14 0.14 17 -0.14 19 -0.29 2 -0.57 20 0.06 22 0.66 23 0.14 24 -0.15 25 -0.06 26 0.28 3 -0.36 48 0.15 56 0.15 7 0.28 > 4 > 7 1 2 acceptor 1 3 acceptor 5 1 7 15 20 22 rings 5 4 5 7 10 11 rings 6 13 17 18 23 24 25 rings 6 4 5 6 8 9 12 rings 6 6 8 13 14 17 19 rings > 27 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 00018F9F00000001 > 84.2491 > 35.634 > 10 15 18113898290895433856 10366900 7 17346595274824621650 10498660 4 18410573964278118380 106641 1 15357985589987698389 10906281 52 18339940246298547551 11578080 2 17344048921985442971 12011746 2 18272370875530335806 12107698 1 16128658548139986721 12166972 35 18273496784307350817 12236239 1 17989487399134638809 12390115 104 18200602372058492801 12403259 415 18342726413095514953 12516196 113 18413670210038199901 12788726 201 17845654742049219169 12838862 33 18338498811849622325 13073987 5 18261391083954538985 13533116 47 17917709050437385879 13914758 101 14189306932724847483 14251764 18 18407477765451693991 14617045 38 18411138034891034231 14790565 3 18337955575774997141 15131766 46 15142959684380498406 15183329 4 15985109591831455939 15196674 1 18337105661871210766 15849732 13 18186803586791366789 1601671 61 18334290968450304188 17349148 13 18060415794577912021 18335252 98 18187089464447646515 18608769 82 18336548313214799379 18681886 176 18272362130866183872 19319366 153 17894625946532135826 200 152 18060133237337988473 21033648 29 17845357998722162546 21150785 3 18411139147155734189 21267235 1 18337674101088644634 221357 26 17203610376275630960 23522609 53 18194991615656473445 23559900 14 17988635354315579528 23569943 247 17486230928207807118 3178227 256 18334305271050089721 335352 9 18411699920051093789 34797466 226 17917997187388232388 34934 24 18409161121864488290 350125 39 18411136927174619657 3545911 37 18411135839893486735 4073 2 17967256420187121635 4093350 32 16630525163482635632 4325135 7 18186241722958288477 4340502 62 16008749104259816282 474 4 17095250241610286030 5104073 3 18262514771662931721 58260988 393 15864062144320136716 59682541 35 18187652427533344009 59755656 215 18131074814062540015 70251023 43 18046627802923661210 > 538.04 17 1.86 1.14 12.4 0.7 0.21 -3.87 -0.93 -0.27 -0.06 -0.69 -0.2 -0.03 > 1162.574 > 295.2 > 2 5 10 $$$$