8026813 -OEChem-04262404003D 40 42 0 0 0 0 0 0 0999 V2000 -0.5956 3.1382 -0.2113 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 4.0469 -1.0691 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 4.1245 1.0824 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 -1.1801 -2.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 2.0153 0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -0.5074 -1.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -0.8619 0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 0.9340 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -1.4029 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -1.0441 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -0.2957 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -0.4236 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -0.4890 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -2.7514 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -0.9107 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -3.1215 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 0.0889 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 0.2835 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -0.7937 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.2909 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 -2.1427 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 0.0933 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -4.5633 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4923 0.6932 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 2.0311 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 3.3301 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -3.5143 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -0.3866 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 0.2315 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -0.1011 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 -0.4331 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -2.4198 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 0.2400 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 1.1495 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -4.8919 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 -4.7401 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.1856 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 -0.1919 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 1.3134 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 1.2865 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 M END > 8026813 > 0.8 > 1 3 5 2 4 > 34 1 -0.34 10 0.36 11 0.12 12 0.12 13 0.18 14 -0.15 15 0.63 16 -0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 25 0.57 26 1.08 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 4 -0.57 5 -0.57 6 -0.55 7 -0.63 8 -0.55 9 0.09 > 4 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 11 13 17 18 20 22 rings 6 6 7 10 11 13 15 rings 6 9 12 14 16 19 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 007A7ABD00000001 > 76.0007 > 40.628 > 10165383 225 17405192484507050733 10319926 262 18341038637467529970 10411042 1 18049725414762540651 1100329 8 18336551641988137379 11049842 53 18046653138909288894 11059845 2 17903893606105299968 11552529 35 18261944224245192130 11582403 64 17196807594428506299 11595378 159 18187647985677362178 11725454 13 17774422894228904990 12107183 9 17901374603354312170 12173636 292 18265893554021094767 12236239 1 17531806977584164131 12596602 18 17530688723093103032 12788726 201 18188788256349961971 12930653 34 18411700967781183102 13009979 54 17895766221594193318 13140716 1 18267588086133692881 133893 2 17473003056338195571 13583140 156 18059281124564720170 13965767 371 17319300804771605445 13994607 96 18340473508989776037 14081887 123 18410854352068817027 14178342 30 18334295349212042022 14787075 74 17610346317511221766 15876981 60 18262522614537042652 15961568 22 18050000297254569848 17818456 19 18190450576524455450 17980427 26 17619615891954575855 200 152 16226594308221833238 20511986 3 17313653867738839412 20600515 1 18127431135765671107 20905425 154 17979372068094906341 21033650 10 18190767309446490818 21133410 221 17627467749840835416 21304303 282 18047442601221282143 21591340 35 17048239225610566944 22149856 69 17759266007363448097 22182313 1 17704083871841731406 22956985 138 17181934883029060035 23366157 5 17324086322469305399 23402539 116 18341891960747225975 23419403 2 17540504222455937575 23557571 272 18272097101303360198 238 59 16342561844028477780 24771293 8 18201449056552743153 3117164 225 18047177567548770114 3187 122 18268134538801316633 469060 322 18264510493137477923 550186 7 18342179951373525462 6442390 28 17980784661558734145 7808743 9 18409731721080992896 81228 2 18197804196575423819 90316 7 18338519745937019587 9849439 229 17977666403216775233 9981440 41 18118683210885876529 > 486.56 9.87 4.62 1.42 14.2 4.22 -0.53 -1.97 2.46 -9.04 0.41 1.13 -0.25 0.36 > 1066.548 > 263.3 > 2 5 10 $$$$