71750854 -OEChem-05122408153D 53 57 0 1 0 0 0 0 0999 V2000 -1.6267 -2.6489 -0.1811 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 1.8871 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.7939 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -2.0608 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -0.0872 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 0.0008 0.0366 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.9640 -0.3425 -1.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 1.1562 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 0.4872 0.8342 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4294 0.7679 -0.6737 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2626 -0.4445 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 0.9059 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 -0.0721 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 2.6179 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -1.1477 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 3.5883 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 3.3701 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3222 -0.6931 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -0.3741 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.2096 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.5847 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -1.1649 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -1.7245 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 0.7176 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 -2.1246 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 -0.5575 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -1.6094 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -0.8433 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 2.3957 1.5206 C 1 0 0 0 0 0 0 0 0 0 0 0 -4.2668 1.4250 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 1.6917 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.4967 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 -0.3288 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 0.6486 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 1.9423 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5251 0.7507 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 -0.4657 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 2.9354 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -2.0731 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 -1.3847 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -1.1606 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 3.2055 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 4.5257 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7835 4.2018 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 2.8864 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6868 -1.5018 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9944 0.1595 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 1.5206 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -3.1832 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 3.4883 1.4880 H 1 0 0 0 0 0 0 0 0 0 0 0 0.2158 2.0465 2.2147 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.5364 2.0869 1.8948 H 1 0 0 0 0 0 0 0 0 0 0 0 6.7693 -2.2892 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 27 2 0 0 0 0 4 28 1 0 0 0 0 4 53 1 0 0 0 0 5 28 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M ISO 4 29 13 50 2 51 2 52 2 M END > 71750854 > 0.8 > 1 4 7 3 5 2 6 > 35 1 -0.19 10 0.27 11 0.37 12 0.37 14 0.07 16 -0.2 17 -0.2 18 0.27 19 0.1 2 -0.36 20 0.1 21 0.08 22 0.09 23 0.19 24 -0.05 25 -0.15 26 0.03 27 0.47 28 0.71 29 0.28 3 -0.57 38 0.1 4 -0.65 41 0.36 42 0.1 43 0.1 44 0.1 45 0.1 48 0.15 49 0.15 5 -0.57 53 0.5 6 -0.84 7 -0.9 8 -0.37 > 6 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 3 4 5 28 anion 5 6 9 10 11 12 rings 6 19 20 21 22 23 25 rings 6 7 9 10 13 15 18 rings 6 8 20 22 24 26 27 rings > 29 > 2 > 0 > 0 > 0 > 4 > 1 > 1 > 0446D4C600000001 > 112.6517 > 66.255 > 10 15 18187640345627011336 10076449 9 18408891707614471860 10411042 1 18194121820253991906 10673678 19 17460055061570398452 10688039 33 18040999488810522964 10763959 59 18113893866868317589 10906281 52 18270699596708483214 1100329 8 18339365261704325242 11578080 2 14130783304786130612 11646440 116 18272933825536427152 12035758 1 18409439298327135784 12166972 35 18272650164242423928 12236239 1 17632859733155339577 12403259 415 17894905248829868229 12403260 363 18412545409943490025 12616971 3 18059859489202745669 12838862 33 18339065074093266832 13140716 1 18269275827918807186 13402501 40 18260829288983109197 13583140 156 17821446867897738795 13782708 43 17748825202719698955 13862211 1 18411978027546889450 14068700 675 18202561757392283600 14170010 4 18411415142044325392 14849402 71 18059011808303029288 15081414 286 18340774736911178318 15419008 47 17603301549339653085 15927050 60 17908990147316092284 17349148 13 18131354102700157369 17492 89 17903634086954660434 17844677 252 18409733954738156925 1813 80 18200043836618925396 18681886 176 18343292691110156874 18785283 64 18261397809625658276 20028762 73 18130785659315506966 20612939 158 18410572929064594501 21033648 29 17749373889455787621 21033650 10 15768402480835260483 21267235 1 18340775845308276022 21641784 216 17970084270395707276 21682296 61 18339928121352806287 21709351 56 18410849941770660429 21792961 116 18041285375119618302 22311459 1 18411420605511679718 23402539 116 18201152157203415614 23557571 272 13830143762825064723 23559900 14 18337667624013763760 23569943 247 17629214710250034262 23576562 1 18262522627052601893 24771293 8 18273207621734481296 24771750 20 17972897009954452420 25147074 1 18129940220904435599 3178227 256 18335993012260425035 335352 9 18411421735146003822 34797466 226 16588313834282117221 350125 39 18337113470148109191 4015057 19 18336265743042254681 4093350 32 16917073291713947036 46194498 28 17676487276477643404 484989 97 18263649635409795723 5104073 3 18339361997291843075 7495541 125 18187088359896875731 9981440 41 17545034270608266656 > 551.11 13.96 3.23 1.02 7.62 1.92 -0.06 -5.25 0.52 -3.97 0.27 1.28 0.3 -0.46 > 1209.644 > 298.5 > 2 5 10 $$$$