59237289 -OEChem-05072410313D 49 52 0 0 0 0 0 0 0999 V2000 -5.6277 -1.6941 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -1.5691 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -4.1456 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.2740 0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 0.7031 -0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 1.0441 1.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -2.7709 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -1.6992 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -3.9914 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 -2.9588 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.3210 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 0.9436 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 2.0807 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 1.9049 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 0.3452 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 3.3421 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 3.0202 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.7451 2.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 4.4394 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 4.2780 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -0.0188 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 0.0234 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.7042 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -0.6619 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -1.0257 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -2.0350 -2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -2.6760 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -2.9278 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -1.7315 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -0.8440 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -3.9091 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -4.8899 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -3.0931 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -2.8457 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -4.9626 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 3.5022 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 2.9204 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 1.0277 3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 2.3770 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 2.4024 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 5.4143 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 5.1291 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 0.2277 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 0.2720 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -0.9547 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -0.9125 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6179 -2.5618 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8681 -2.7259 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -1.1419 -2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 59237289 > 0.8 > 2 11 9 7 8 6 12 5 4 1 3 10 > 34 1 -0.36 10 0.27 11 0.72 12 0.41 14 0.31 15 0.1 16 -0.15 17 -0.15 18 0.37 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.9 35 0.36 36 0.15 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.57 7 0.37 8 0.37 9 0.27 > 5.2 > 8 1 1 acceptor 1 3 cation 1 3 donor 4 2 4 5 11 cation 6 13 14 16 17 19 20 rings 6 15 21 22 23 24 25 rings 6 2 3 7 8 9 10 rings 6 4 5 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387E3A900000002 > 113.0687 > 40.629 > 10622 236 18130776885536026311 10693767 8 18200888361040089966 11045515 52 18116434743376001428 11069576 57 18271799176903009127 11103572 155 18123185969486861703 11315621 246 17839192814088428102 11445158 3 16091568868603953060 11552529 35 17768810867027691578 11578080 2 17987500542510613896 12107183 9 18197510532708270393 12553582 1 18192170208499504642 12730499 353 17974013039957557921 12788726 201 17539683603980628033 13004483 165 17976537208831665561 13009979 54 17988373576137834211 13533116 47 18269554004930762191 13690498 29 17619371813723224854 138480 1 18408893923158265266 13911987 19 17900842735636600372 13968360 50 18120647191729249692 1454969 45 18410293602172840458 14674994 50 17626926609329681541 14767858 380 18190483622657004374 14844126 61 17396985656824271698 15042514 8 17615421263785199952 15131766 46 14643671243859624582 15842332 3 18058753371799393337 16989713 51 17910390585865503598 17138139 8 17197125671591280671 17539 30 17903632986846329292 17818456 19 17772769190592661121 1813 80 18271255910642046494 18915476 22 18117289266122334537 19141452 34 17838062498390111312 19319366 153 17911515716449791199 20101258 96 18048333153899719200 20505436 4 17337932244300892801 20645477 70 18188768478441931521 20775438 99 17760317316024135293 21133410 171 17103639343247962051 2255824 54 18339086006935510576 23559900 14 18337100263714615227 23598288 3 17468507831569867772 23728640 28 16965762646512675442 25147074 1 18059591204207725537 3060560 45 18119528996798953764 312425 83 18117254026464154639 3380486 145 18046924688068865416 4017518 198 15599739201190731779 4280585 95 18263916644931112442 44802255 64 16957061601676722828 46194498 28 18115572872905748983 463206 1 18261684683350237187 5223283 242 18044634453161749247 563151 97 18266760140788542352 59682541 52 18195502975000046399 6025842 7 18265047127688969999 613672 6 18261672567331800626 6669772 16 18122920978039725484 6677587 24 17180193145421341453 70251023 43 18408316697076384945 7970288 3 18340485556468804831 > 504.29 9.7 5.9 1.44 11.79 1.28 -0.28 -10.64 3.35 -9.19 1.21 1.92 0.29 -2.38 > 1097.07 > 273.6 > 2 5 10 $$$$