54751503 -OEChem-05122406553D 41 45 0 0 0 0 0 0 0999 V2000 -0.1176 3.2409 0.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -5.0828 -0.0972 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 4.6800 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 0.5228 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 0.4792 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 1.5692 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 0.6619 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 1.1938 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -0.6515 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.6967 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 2.5733 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -0.8326 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -1.7986 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 0.2892 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 3.3091 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 0.1471 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 1.1195 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 2.6214 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -2.3304 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -2.3763 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -0.5427 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 0.6995 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 -3.4399 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -3.4858 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -4.0176 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 -0.6800 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 0.5621 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 -0.1277 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -1.8329 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -0.5322 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 3.1229 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -1.8918 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 -1.9738 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.9760 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 1.2373 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -3.8540 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -3.9356 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 5.0334 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 -1.2159 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 0.9914 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 -0.2345 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 22 27 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 26 28 2 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 54751503 > 0.6 > 1 2 > 37 1 -0.08 10 0.3 11 -0.01 12 -0.15 14 0.31 15 0.12 17 0.62 18 -0.14 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.49 6 -0.57 8 0.06 > 2 > 9 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 10 11 rings 6 13 19 20 23 24 25 rings 6 16 21 22 26 27 28 rings 6 5 8 11 15 17 18 rings 6 6 7 9 10 12 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0343710F00000001 > 83.647 > 45.819 > 10050765 1 18338797948723851752 10119406 146 18268154163188069326 10319926 262 18270658937022972946 10411042 1 18050851314400227822 1100329 8 18337670918528213505 11578080 2 17344338106159151929 11991303 11 18259985946464033071 12107183 9 18045492024992600770 12236239 1 17968098565243875888 12293681 160 17701814380615415792 12293681 25 17845117128361084822 12788726 201 18335133228332343082 13052359 8 18410853248225318207 13140716 1 18267298910106670504 13540713 5 18113900490419660724 13690498 29 18198075866220412814 13757389 114 18336844000101415836 138480 1 16825589186173978787 14674994 50 17489022785830315687 14790565 3 18266179418360040392 14844126 61 18340198695919057666 14866123 147 18409724067001112475 15042514 8 18338799017468757203 15131766 46 15938126463728513116 15927050 60 18339079259706224390 16087824 20 18410857677644992167 16728300 4 17461705217337141179 17539 30 18341608273703628142 17980427 23 17677629574211179149 1813 80 17911536590233884630 19427546 20 18336272340265138564 19591789 44 18194962937552280141 20101258 96 18193286414359016754 20511986 3 17894622631165496828 21033648 29 18127957647127344384 21133410 90 17202210805986010619 21478907 32 18194401327861147083 21703447 108 17981033430380571904 21796203 349 17901987267738651769 22182313 1 17916327016245988590 23366157 5 17255974363903058697 23536364 44 18193814133139360479 23559900 14 18200320918967516980 25147074 1 18040713697807988540 255183 451 17550396575278277311 283562 15 18270118990392954321 3178227 256 18335997406613394561 3610482 184 18041860492535645614 38695281 34 18193272983964808809 44062 13 18412831291968129134 4409770 3 18409166623696372079 484989 97 18191015915276408095 5171179 24 17842549923365986352 5309563 4 17905330985103738346 5486654 2 18411420570703834389 59025328 239 16837657932364256895 59755656 520 18338510820984078380 6058803 2 18187085062348481524 6669772 16 18128256675323826102 6700243 42 17768852906204313942 70251023 43 17905886238116841843 77188 2 17906453581984564103 9658208 31 18271235033228137312 9896288 288 18199756847759145105 9981440 41 18192154785203522817 > 551.1 11.06 5.63 0.98 18.65 3.17 0.04 -2.29 0.04 -10.37 0.06 0.49 0.63 -0.69 > 1246.446 > 292.9 > 2 5 10 $$$$