162464 -OEChem-04182411533D 41 43 0 0 0 0 0 0 0999 V2000 0.2356 -0.3475 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 -0.2105 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -2.5902 -0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 2.1203 0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 3.2606 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -1.9905 0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 0.0469 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 0.9382 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 -0.2631 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 0.8155 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.9645 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 2.1725 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 0.6104 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -1.4484 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -0.2225 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 2.0293 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.4263 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.6058 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 1.6323 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 -0.7988 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 1.4393 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 0.2238 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 -0.0117 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -3.3363 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 -3.0021 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 -2.3867 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 2.9328 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -1.4131 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 2.5852 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 2.2423 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 2.8726 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 0.9562 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0422 -0.0221 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 -0.8172 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -2.7461 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 -3.6486 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 -4.2295 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 0.8587 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -2.6648 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 -3.2734 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -3.8864 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 16 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 162464 > 0.8 > 4 1 7 5 8 2 3 6 > 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.03 14 -0.15 15 0.08 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.53 8 0.09 9 0.08 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 12 16 rings 6 13 18 19 20 21 22 rings 6 8 9 11 14 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 00027AA000000004 > 108.0844 > 50.781 > 10411042 1 18124033688065116995 10595046 47 18336549412599625140 10616163 171 18412829083848458782 10906281 52 18200609025120823461 11045515 52 18113334236677047013 11315181 36 18335704974668683040 12107183 9 17833833768522790520 12236239 1 18113618997192325725 12760667 363 18343017761869307415 12788726 201 18337386054711504745 13140716 1 18343025531739829593 13167823 11 18409166619243175186 13288520 33 18413390951290753909 13533116 47 18412823560726107986 13540713 4 17977652432552434697 13862211 1 18343297068251342165 14341114 176 18410297965305601774 14420673 8 18053387591937344182 14790565 3 17764877896782342705 15042514 8 18411142411810758241 15183329 4 18409445882042482327 15196674 1 18411137996304809384 15250474 111 18335696101335036018 15352361 1 18411418444451942474 17492 89 18410858742174947998 17857418 61 18411415111916029858 1813 80 17458351805983453148 18681886 176 18339923818665825352 19958102 18 18189044314058043807 200 152 18410290302614668128 21033648 29 14404905743534833866 21236236 1 18271243833706056945 21267235 1 18410864277732956761 221490 88 18120376712005759049 22950370 63 18338239370186827147 23402539 116 18341328976243584141 23522609 53 18055945227518720097 23559900 14 18339634658990614329 3004659 81 18259981596062906284 314194 84 18196092376612992591 335352 9 18411979183541770029 4073 2 18114467863577649466 4214541 1 18410575076200121668 5104073 3 18343302574141109392 559249 180 18338793390992897731 59755656 215 18411136909340798607 67856867 119 18335701689456876332 70251023 43 17691676102340567735 7970288 3 18124311868306682743 9709674 26 18341901731855489310 > 473.4 14.07 3.21 0.77 6.57 1.2 0.05 6.28 1.72 -1.04 -0.51 -0.31 0.06 -0.26 > 1039.749 > 256.4 > 2 5 10 $$$$