58236525 -OEChem-04262417173D 46 49 0 0 0 0 0 0 0999 V2000 8.1535 0.6685 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -1.8567 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 -0.3830 0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 0.9049 -0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 0.3195 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 0.1457 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 0.1900 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8340 0.5758 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 -0.6565 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 0.2763 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 1.3692 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -0.9462 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -0.3645 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -1.0546 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 1.4125 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -0.9031 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0360 -0.9137 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0909 1.0209 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.7122 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 0.6725 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -0.7077 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2158 -0.4889 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 0.5115 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 0.3293 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 1.0195 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -2.1678 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 1.7390 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -1.3725 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 2.2680 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 -1.8845 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 2.3383 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.8236 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -1.6559 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 1.2130 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1146 1.7664 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 1.2160 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 -1.2398 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1574 -0.8702 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1966 0.8376 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 1.8337 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -3.0551 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 -1.8710 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -2.4524 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6791 1.8736 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5247 1.4941 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 2.6822 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 58236525 > 0.8 > 1 11 13 6 14 12 2 9 7 8 10 5 3 4 > 40 1 -0.36 10 0.12 11 -0.15 12 -0.15 13 0.09 14 -0.14 15 -0.15 16 -0.15 17 -0.18 18 -0.11 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.14 27 0.28 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 0.17 7 0.05 8 0.14 9 -0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 8 cation 5 3 4 6 8 9 rings 6 13 14 20 21 24 25 rings 6 3 8 17 18 22 23 rings 6 7 10 11 12 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03789E6D00000001 > 89.58 > 40.712 > 10 15 18260263066559994698 10299344 5 16128656344800391439 10319688 140 17844534310121827334 11181472 205 16271662074283601265 11315181 36 18343303661585473265 11638347 137 16226038982446760096 11719270 70 17822007588589430570 12089408 11 15647054863019383925 12166972 35 14692565537761278259 12516196 113 18410856555698529497 12730499 353 18272653433693711054 12838862 33 18188194477084061226 13533116 47 17060340678345463494 14118638 360 17845940637032346400 14123256 10 18334013886718689416 14170010 4 18342737433749325464 14251764 18 15985385577533760383 14251764 46 18343584048859213536 14856354 85 15554441921250610853 14933364 13 18202847642877985105 150020 25 18409735041032489070 15183329 4 16343703226996938775 15419008 47 18408597059372879173 15419008 91 18188756323748755733 15461852 350 16845282832041778253 15510794 2 18408042905200659083 15840311 113 13614515291360959242 15849732 13 18410575093770037231 18335252 98 18410858754600485274 18608769 82 18335139829612453322 18681886 176 18114178670919163121 20238998 120 18113335310551006509 20771845 140 14620229682400230430 21150785 3 17203608190116060884 21267235 1 18041286535060897041 220451 1 16486968483968157495 221357 26 17988923349833477712 22224240 67 17917709114798377583 23516275 137 16271106872214793350 23559900 14 18334853952916795417 24771750 20 17972613352834123244 249057 25 14635157780484719622 249057 3 17131829906486369324 28498 318 9439409029862999000 3004659 81 17603590733318266917 335352 9 18113334212066908981 34797466 226 17775571931857554236 4073 2 18341052999115863918 4325135 7 16877943836589777022 5283156 175 15719108046104871192 59682541 35 18187646941858118424 59755656 520 14549009979871944093 6201320 215 13913143683856220479 > 528.97 27.83 1.54 1.02 4.1 0.24 -0.09 -5.12 0.37 -1.99 -0.2 0.08 0.17 2.44 > 1172.681 > 284 > 2 5 10 $$$$