67868353 -OEChem-04192422153D 39 42 0 0 0 0 0 0 0999 V2000 3.6250 -2.1956 0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -0.6067 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 -1.1762 -0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 2.4354 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 0.5553 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.7376 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -1.6125 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 0.1732 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -1.2118 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -0.3937 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.9982 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 1.8628 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 -3.0146 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 -1.3421 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -0.5240 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 1.1466 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -1.1344 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 2.7534 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -0.0285 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 -0.2138 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 1.1885 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 0.8183 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 2.2206 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 2.0355 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -1.4678 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 -0.0315 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 2.1732 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -3.1535 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -3.3391 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 -3.6816 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -1.7090 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.2553 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 0.9352 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 3.8047 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 -1.1518 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.3716 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 0.6745 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 3.1686 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 2.8391 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 67868353 > 0.6 > 2 4 5 1 6 3 > 36 1 -0.57 10 -0.15 11 0.09 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.16 17 0.4 18 0.16 19 0.09 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 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 -0.62 5 -0.15 6 -0.02 7 0.01 8 0.23 9 -0.15 > 3 > 7 1 1 acceptor 1 4 acceptor 3 2 3 7 cation 5 2 3 5 7 8 rings 6 19 20 21 22 23 24 rings 6 4 5 8 12 16 18 rings 6 6 9 10 11 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040B96C100000002 > 88.1095 > 35.637 > 10411042 1 17836643394648114215 10554248 39 18126552432717121463 10595046 47 18409164450158226570 10730089 173 18341896294421689088 10759866 29 18341611477807577898 10906281 52 17917442977919695985 12107183 9 17976533919229965754 12236239 1 18411134749547033850 12403259 118 18339352054927666914 12403259 415 17703782656509643210 12467345 10 18409449193462579388 12596602 18 17822009792297341923 12633257 1 16298668403813775852 12760667 363 7997964661953018905 12788726 201 17560523876333692697 13167372 99 18408602552935828136 13690498 29 17844803892207046335 13785724 45 17834392316373116778 14251764 38 18263652916764874988 14341114 328 18259980466243953416 14528608 73 18410012178271273414 14739800 52 18340188787603287256 15142526 21 17968939828982775648 15183329 4 18343027666696797364 15961568 22 18408608045656233500 17844677 252 18410864239342475910 17959699 21 18410294718241715480 17980427 23 18334298686459049997 20101258 96 18052259793649493571 20511986 3 18261943107184170324 20715895 44 18197215836883407152 21065198 48 18335134289194409482 21315764 268 18043528318061867109 22393880 68 18201157745472897224 23227448 37 18412263943456402997 23559900 14 17844809170479344046 23569914 152 14328094784494848725 23569914 2 17617885479739388860 23569943 247 16662028259088881490 245318 6 17243877941202678868 268830 7 18040987423877928170 2838139 119 18410853265753931756 3004659 81 18200593584608295530 3472631 163 18337391535390467349 34797466 226 17988934400203880236 4073 2 17968383437544999474 474 4 17822014245909551340 5104073 3 17967253074454635803 543368 44 18409166636359857785 54446538 1 18409728486928128524 59755656 520 17240202136117276042 6327066 14 18265328414146692261 633830 44 18334009458739925746 6700243 42 17483713299839969287 7237137 82 18059854008470983119 7808743 9 18412261718779284105 8272917 22 18335984182282709954 9981440 41 18408610270596868827 > 473.1 14.62 2.84 0.95 8.5 0.55 0.11 8.25 -1.38 -1.98 -0.27 0.28 -0.18 -1.6 > 1061.795 > 251.3 > 2 5 10 $$$$