9904 -OEChem-03292409543D 46 49 0 1 0 0 0 0 0999 V2000 -4.9413 -1.1503 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 -0.2390 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 0.6829 -0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5922 -0.5680 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4785 0.8164 0.4043 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4025 -0.4476 0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7536 -1.8078 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -0.3693 -0.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8196 1.8070 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -1.7614 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -0.3345 0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2738 2.1148 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 1.1398 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -0.6140 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 2.1951 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 0.9436 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.5391 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.5711 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 0.9805 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -0.2780 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 0.5893 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 0.8562 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -0.4427 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 -1.8772 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.7238 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -0.6197 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 2.6474 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 2.1952 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -1.9159 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 -2.6129 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.2309 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 2.9865 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 2.1754 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 1.3531 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 1.5270 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -1.5298 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -0.6040 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 0.2287 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 2.2979 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 3.0929 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -2.4856 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -1.4672 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 -2.0840 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -1.7178 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 -2.3960 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.9128 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 43 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 M END > 9904 > 0.6 > 2 1 > 11 1 -0.68 11 0.14 15 0.14 16 -0.28 18 0.06 19 -0.14 2 -0.57 20 0.49 43 0.4 46 0.15 8 0.28 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 8 9 13 rings 6 11 16 17 18 19 20 rings 6 3 4 5 6 7 10 rings 6 5 6 11 12 15 16 rings > 20 > 6 > 0 > 0 > 0 > 0 > 1 > 8 > 000026B000000002 > 57.0816 > 35.638 > 10366900 7 18040715896235308011 10498660 4 17822281358278462237 10759866 29 17895475821991569570 10967382 1 18338227275585321353 11615757 297 18131070450227742833 12011746 2 18407755941592795847 12403259 415 18335693954020088941 12553582 1 18341898472075213744 12670546 177 18333456443425194492 12788726 201 18055637218064827512 12916754 54 18130505353144153083 13140716 1 18266448811308599497 13221675 6 18410009970162289098 13224815 77 18186518812773376729 13296908 3 18407757036429674017 13533116 47 17702383034479895785 14289901 80 14273725265935107008 14790565 3 17764596417094102121 14911166 2 18411699880990192868 15163728 17 16155369985531765807 15196674 1 18410006615703114473 15536298 74 18271799163827988312 15635459 17 18342740710872519974 15848702 151 17632024073763049983 16752209 62 18269829831075698648 16945 1 18265325282234039113 17349148 13 17131834287337122367 17804303 29 18412261744427885421 1813 80 14333139568093351616 18186145 218 18272646853033316721 19591789 44 18410288095270555323 19862831 5 18411981347276872016 200 152 17632577149586507984 20645477 70 18272366507733400564 20871999 31 18408608041360512164 21069387 34 15482666892398676670 21267235 1 18411706495050197398 21637258 2 15913051955197036718 221357 26 18413102862333328989 221490 88 18266742557059446482 2334 1 18409442583412790009 23402539 116 18341891849473007078 23402655 69 18408605829763604068 23493267 7 17675926499270751641 23559900 14 18271798064511870696 2748010 2 18337096943166903105 2871803 45 18335978739814814664 296302 2 12973603343640636904 3004659 81 18189054210211845502 3323516 105 18411133653807958540 335352 9 18194956353742150493 34934 24 18340759421221188080 350125 39 18410013200753506285 42 15 11887952151070718054 4280585 95 17405435399700811326 474 4 16733557129777740412 4921388 177 16371020614963915571 4990 188 18343584027627028774 5104073 3 18410567379935037913 7364860 26 18128812122227759216 74978 22 18342452685738152651 9709674 26 18267578198876436043 > 399.85 8.91 2.16 1.04 1.21 0.41 0.13 -1.2 -2.98 0.01 0.16 0.03 -0.1 0.4 > 859.057 > 218.3 > 2 5 10 $$$$