60410983 -OEChem-05042418403D 43 47 0 0 0 0 0 0 0999 V2000 -1.4351 -3.2630 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -1.4486 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 0.6739 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -1.5022 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 0.7536 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -1.4799 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 -0.0342 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -1.0918 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -0.3247 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 0.7817 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -2.1790 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 2.0073 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 0.2824 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 2.0310 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -2.0321 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -2.1755 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -3.5738 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 -0.2042 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 2.0726 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 3.1599 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 3.2692 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -3.5705 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -4.2696 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 1.0862 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 2.2085 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 4.3835 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 4.4394 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -2.3985 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.8938 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 0.2974 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -0.4909 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -1.6663 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -4.1933 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 -1.0773 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 2.9559 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 3.1138 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 3.3228 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -4.1126 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -5.3558 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 1.2148 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 3.2017 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 5.3082 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 5.4055 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 29 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 60410983 > 0.8 > 1 9 11 18 6 17 8 14 3 10 7 12 4 16 15 5 13 2 > 42 1 -0.57 11 0.12 12 -0.15 13 -0.15 14 0.23 15 0.71 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.15 3 0.03 30 0.27 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.05 7 0.13 8 -0.24 9 -0.15 > 4 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 donor 3 3 5 7 cation 5 2 8 9 10 13 rings 5 3 5 7 12 14 rings 6 12 14 20 21 26 27 rings 6 6 11 16 17 22 23 rings 6 9 10 18 19 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 29 > 0399CC6700000001 > 68.2623 > 56.022 > 10411042 1 18050286960266898218 10439779 11 18341883091860884000 10483366 6 18338250297564738940 10937287 8 18122062267452046548 11059845 2 17692502909288764736 11410812 94 16890917245862235348 12107183 9 18048015657761031656 12166972 35 18129375999846514019 12173636 292 17906449183879933548 12788726 201 17489038084604271857 12925494 130 18122904236405508913 13590594 115 17977674108339716002 138480 1 18338797793439780224 13878862 14 18190157050169978517 13944108 23 18336271137057662924 13965767 371 17969488476452462572 14251764 75 18268159823659468681 14468879 13 18116717507212075529 14790565 3 18120940774335065684 14849402 71 18337397053916715362 15081414 286 18267866077813064758 15082195 135 18268971199221705919 151778 21 18410292540456185665 15198563 99 17764604118650238598 15320467 1 18410575106465885477 15400415 2 18122343742635687173 15420108 30 18127948976010203946 16087824 20 17762339115300281153 16992752 21 17905895773962746830 1768 85 18337965553780370849 17844677 252 18339648828836556579 18335252 114 18049993404090087637 18681886 176 18268984285244291035 18785283 64 18408037407774129114 19301679 30 17543340558539848066 19302320 297 17837507254537226745 21033650 10 16816597960673706996 21133410 127 18040711510948281421 21315764 268 18335136437389876605 21344244 78 17538824906906717059 21860390 5 18200595787219306086 23559900 14 18338793421327051635 245318 6 17679314219382778661 24771293 8 18200290197019605978 3103668 31 17327746097950191532 340366 18 17988638541334898519 345986 75 17101416083428291826 4015057 19 18338227173228779699 44555599 121 18128539272389735601 513532 50 17988365875836817014 53794403 172 18409169917698684173 5776283 40 18264506142541815628 58902169 19 17842253910647672277 6371009 1 18051669325428467876 6443956 14 18265335010720151190 7288768 16 17823974743761087267 7808743 9 18049440649550496984 9849439 229 18125709343010511568 9981440 41 18121494923472749475 > 529.85 11.91 6.47 0.67 19.5 1.63 -0.01 4.72 0.86 -10.21 -0.09 -0.18 0.2 -0.34 > 1205.18 > 276.9 > 2 5 10 $$$$