71542894 -OEChem-03292406393D 42 45 0 0 0 0 0 0 0999 V2000 2.8488 2.3317 -1.7208 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.9247 -0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -0.7101 0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 1.2006 1.2802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 1.6208 0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -2.9203 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 -1.8743 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -2.3057 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -1.0502 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -0.3051 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 0.0782 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -0.6205 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 0.8292 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 -0.3365 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 0.5215 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 1.2409 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 0.4930 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -1.5134 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 1.9133 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 0.1108 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 -1.8712 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 -1.0581 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 3.1656 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 0.1351 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 -3.2976 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -3.7740 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.3550 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 -1.5319 2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 -3.0385 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -2.0570 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -1.2294 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 1.4196 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -2.1614 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 0.7301 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 -2.7773 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4146 -1.3296 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 2.9463 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 3.6004 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 3.9104 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 0.6048 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -0.8780 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 0.1352 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 71542894 > 0.6 > 2 1 7 5 3 6 4 > 28 1 -0.19 10 0.1 11 0.41 12 -0.15 13 -0.15 15 0.08 16 0.19 17 0.31 18 -0.15 19 0.48 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.62 7 0.37 8 0.14 9 -0.14 > 2.8 > 7 1 2 acceptor 3 3 4 11 cation 3 4 5 19 cation 6 14 17 18 20 21 22 rings 6 3 6 7 8 9 10 rings 6 4 5 11 14 17 19 rings 6 9 10 12 13 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0443A86E00000002 > 92.9467 > 35.718 > 11049842 53 17055558756015327279 11578080 2 17834068088684962049 11640471 11 18267878189467871969 11796584 16 16702030712557646686 12035759 4 18411131433505103911 12236239 1 18411133611137886519 12553582 1 17988346166421825255 12714826 92 16630524046606320823 12788726 201 18202278079318467227 13009979 54 18125425428613806691 13544653 18 13254529664418232926 13583140 156 15574718027519881072 14294032 229 17702106864353065041 14386348 63 15626223541536901071 15420108 30 17837214779357719848 15842332 3 18196083352986697187 16752209 62 17916852535827962671 17349148 13 18261664943917051184 17818456 19 17698157348794893690 1813 80 17686051700368240834 18219364 16 17240491320243452833 192875 21 18187912976590793664 19862831 5 18411976992253854655 200 152 18411415141653753551 20511986 3 18339345384395375020 20775438 99 16400243710023276815 21033648 144 17822573940504642164 21033648 29 16008742554577238108 21033650 10 17914645837471491268 21756936 100 18267325195311706232 22907989 373 17759833685030239998 23402539 116 18341896315864597948 23557571 272 16917351411308233113 23559900 14 17489579069577501848 23569917 315 18187362130325919890 23598288 3 18199750246262055081 23598291 2 18267580200199574011 25147074 1 18267016172177563971 266924 1 18340200800194108419 350125 39 17679041519139764938 4409770 3 15672090029946775765 474 4 18186522098623857090 603831 33 18341324526916006035 633830 44 18190479193922897862 7495541 125 15841547514012500442 7615 1 18267010670482466411 77492 1 18339354154913564603 9981440 41 17404855342712951000 > 465.82 9.95 2.8 1.76 6.63 0.49 0.07 1.54 -4.94 -1.29 1.3 -0.74 0.02 -3.41 > 1031.899 > 251.1 > 2 5 10 $$$$