5307346 -OEChem-04242410303D 47 49 0 0 0 0 0 0 0999 V2000 -4.8702 2.7913 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 -1.8374 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 1.6050 1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 0.8535 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -0.1792 -0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -2.2563 0.4804 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.4374 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 -0.4269 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 0.3315 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -0.0466 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -1.4472 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 -1.7933 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -0.4415 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -1.6276 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 0.6180 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 1.7140 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -0.1273 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -2.7142 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -1.1470 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 1.1952 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6745 1.0337 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 1.4997 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -0.8428 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 0.4806 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 3.7832 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2841 -1.4558 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 0.6294 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -0.9110 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -2.5077 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 1.5204 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 -0.0577 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 2.4249 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 1.7176 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 2.1003 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -2.2396 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -2.9990 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -3.6296 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -2.1850 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 1.9590 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 0.7808 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 1.8578 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 4.7509 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 3.8373 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 3.6405 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5640 -1.0104 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8751 -2.3708 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5348 -0.8083 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 41 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 5307346 > 0.8 > 3 18 19 16 5 25 7 14 22 10 27 24 13 23 17 28 4 11 29 21 15 6 9 26 20 1 12 8 2 > 31 1 -0.36 10 0.14 11 -0.03 12 0.37 13 0.23 14 -0.15 15 0.06 16 0.14 17 0.05 18 0.06 19 -0.15 2 -0.36 20 -0.15 21 0.66 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 29 0.15 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 5 0.6 6 -0.58 7 -0.71 8 -0.12 9 -0.17 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 21 anion 5 5 7 11 13 14 rings 6 17 19 20 22 23 24 rings 6 5 6 8 9 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0050FBD200000003 > 80.6267 > 50.934 > 10087517 78 18409446977375830533 10595046 47 18410292480490206403 10906281 52 17822308889804403492 11315181 36 17749394810235860321 12107183 9 17687744935568695635 12236239 1 18341613689620640302 12596602 18 18272089366309886010 13073987 5 18409167679899689291 14118638 360 18410855443217642807 14251764 18 18040715887560834030 14466204 15 18334857199669718200 14739800 52 18341880871573743208 14849402 71 18265055906634784660 15196674 1 18336829688874330175 15289351 153 18341884166330604152 15419008 47 17846495958855481401 16087824 20 18339644427365970801 17844677 252 18339651031716994387 18603816 31 13335008477737145833 18608769 82 18269553995723616947 20511986 3 18261100825816934005 21033648 144 18263636274061853085 21033648 29 16588585288899731423 21065198 48 18336546023749161179 21130935 74 18335981982842898850 21267235 1 18336555949814474463 21315763 28 18411981364957712734 22224240 67 18261669372534858690 23035841 295 10087646996032674724 23559900 14 18410284840312813281 24771293 8 18335423482802533348 2838139 119 18130497622435453652 2916195 48 18343580759331217128 335352 9 18260834834872676134 34797466 226 17489313009771023646 350125 39 18411136927279913369 4073 2 18114189630811007306 4214541 1 18337111147346086615 4325135 7 18411418445006090543 5104073 3 18188213091483002331 513532 50 18270975557432749734 5758199 1 18408888460049737042 636775 72 18342172324113741592 67856867 119 18335140959505415325 > 496.65 18.48 2.95 0.84 7 1.42 -0.03 4.21 1.27 -2.18 0.57 0.82 0.22 -0.7 > 1068.088 > 273.4 > 2 5 10 $$$$