56642992 -OEChem-04252406433D 42 45 0 0 0 0 0 0 0999 V2000 -2.9534 -2.2375 -0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 2.6379 0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 0.8467 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 1.9521 -1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 0.5398 0.2393 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -0.9253 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 0.3056 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 0.0697 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.3408 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -1.1191 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.5186 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 -2.1044 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.0839 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.4615 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 -2.5532 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 -2.7810 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 1.0341 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 2.3050 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 1.3524 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 1.5046 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -3.6787 -1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -3.9064 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -4.3553 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 2.2174 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 1.1427 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 1.9822 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.5334 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -0.1353 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 -1.0646 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 3.4634 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 -2.0367 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -2.4438 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 0.9131 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 3.1748 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -4.0281 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -4.4332 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -5.2314 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 2.8308 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 2.3770 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 0.8536 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -0.5583 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 0.8203 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 56642992 > 0.8 > 1 6 4 8 3 9 5 7 2 > 39 1 -0.57 10 0.47 11 0.47 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.71 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.04 26 -0.15 27 0.18 28 0.37 29 0.15 3 -0.28 30 0.15 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 -0.57 5 -0.54 6 -0.01 7 0.12 8 0.09 9 0.09 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 3 20 24 25 26 rings 6 12 15 16 21 22 23 rings 6 6 7 8 9 10 11 rings 6 8 9 13 14 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 03604DB000000001 > 82.753 > 45.698 > 10050765 1 18266180518710360249 11445158 3 17606409997607737621 11963148 33 18336824321057605011 12156800 1 15767484388948185086 12160290 23 17695379213613754023 12236239 1 17968093161499927336 12422481 6 18116419367730581424 12592029 89 18335424542994154585 12788726 201 17758686933199956862 12839892 36 18409440388684404288 13140716 1 18409168775216589594 133893 2 18052280408880006761 13540713 5 18129095612171710025 138480 1 17905612098896293102 14251757 5 17978243969249171612 14466204 15 18411698789979530721 14739800 52 17559385860572216433 14790565 3 18410014376699021145 15420108 30 18342163449798294991 15664445 248 17766570049092675247 15927050 60 18412268329008882879 16120349 306 18337658789740738066 16719943 64 18338237175790770226 16752209 62 18268143347773868346 17913733 40 18270418139075120955 20197701 30 18413386549043967616 20511986 3 17824809277867560524 20554085 129 18059277812506417568 20567600 347 18409737261129673847 20642791 35 18196379125714513055 20775438 99 15897816413028886591 21033648 29 18129373963974409456 21133665 82 18411143554915728414 212916 134 18271235106068507792 21781055 127 18129400245406807552 22956985 138 17899974937525910018 23366157 5 18117004277688360495 23559900 14 17911800167902492031 23569917 315 18410293631209794879 23598288 3 17757286133963834606 23728640 28 18194682798859492674 25147074 1 18129374913900120141 3298306 158 18343305868417961030 338550 245 18408323298493989926 3411729 13 18337671902080745883 352729 6 18191323764855420649 38695281 34 18343581832741004735 4017518 198 18272375274563882374 5104073 3 18194133915488345465 5265222 85 18266190602750363068 5385378 56 18340778031087914489 59755656 215 18339367357347562116 6138700 20 18266750086934156374 7364860 26 18269559325614214879 79837 15 18263368151653201259 9953998 17 18195221521699067592 9981440 41 18409171034480183571 > 527.19 10.43 4.96 1.14 1.11 6.03 0.04 -10.23 -2.14 2.37 0.51 1.26 0.3 -0.51 > 1182.044 > 277.2 > 2 5 10 $$$$