108130 -OEChem-05062422193D 57 60 0 1 0 0 0 0 0999 V2000 -4.9483 0.7474 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.4094 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 2.2344 1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 2.0727 -1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 -0.2698 0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 1.8833 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -3.2793 -0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2034 -3.3898 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0404 -2.0284 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -2.1570 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.8037 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -1.0533 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 0.1712 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 0.0379 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -4.5214 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -4.6374 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -0.6533 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 1.2885 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -1.1382 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 1.0203 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6201 0.4537 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 1.3997 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -0.1561 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 0.9249 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 1.9906 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 2.0256 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 1.8884 -2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 0.3246 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 3.2150 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -3.2510 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -3.5169 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 -2.2184 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -1.8238 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 -2.4462 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -1.7842 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 -4.4190 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -4.6742 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -5.4267 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -4.6853 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -4.6315 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -5.5602 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -1.3917 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -1.9826 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 2.7713 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 1.8733 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 1.0643 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 2.0703 3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 2.8234 2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 1.7659 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 2.7809 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 1.0230 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -0.1380 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 1.4032 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 0.1557 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 3.2433 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 3.7871 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 3.6868 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 108130 > 0.8 > 1 6 2 3 7 4 5 8 > 25 1 -0.36 10 0.14 11 -0.14 12 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.08 25 0.56 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 42 0.15 43 0.15 5 -0.36 6 -0.36 9 0.14 > 5.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 2 21 22 25 rings 6 11 13 17 18 21 22 rings 6 12 14 19 20 23 24 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001A66200000001 > 137.4303 > 45.841 > 10090160 65 18337670815601699945 10382601 240 18120375354522157155 1100329 8 18409724106124627904 11513181 2 18059851719048674447 11578080 2 16984627435430093250 12236239 1 18411416181036053401 12422481 6 17755001013614486736 12592029 89 18263089825118970809 12788726 201 18050851314321061287 13140716 1 18334014999109938017 133893 2 17689749383693768833 13540713 5 17970906889929415500 13965767 371 17407422246527692449 14790565 3 18412546496348975257 14840074 17 18040435460793670068 15420108 30 18197201569260428463 17138139 8 17985518252543079255 18681886 176 18410851028165186920 19319366 153 18411693279995113819 20197701 30 18340764853764025763 20715895 44 17331113894099386665 20739085 24 18048317747657193642 20775438 99 15604511816453637502 21421861 104 17695078704032753057 23419403 2 16693312997855695969 23557571 272 17774719878854423328 23558518 356 18121496027432220788 23559900 14 17197418828915588983 23598288 3 18126005103343919262 25147074 1 18042400413001103676 35225 105 17395625912821906447 394222 165 18334012757353320395 404807 14 15762209774341451926 4340502 62 18041010497059356313 474 4 18334579005672799921 484989 97 18120361315034053495 > 561.59 7.58 4.91 1.73 2.18 5.94 0.08 -5.84 -1.02 -1.43 -0.06 0.22 -0.47 -2.09 > 1219.502 > 307.5 > 2 5 10 $$$$