56502810 -OEChem-04252405493D 42 46 0 0 0 0 0 0 0999 V2000 3.2873 0.6010 -0.7379 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 0.8470 -0.0809 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -1.8740 1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -0.4344 -0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.4149 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 3.3243 0.8484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -1.0225 1.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 -0.7413 1.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -1.9845 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -0.9321 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -1.6868 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 0.5530 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 0.3594 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -3.3034 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 1.8653 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -1.1276 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 -2.7327 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -4.3300 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -4.0439 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2504 2.9132 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 2.1204 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 -0.3868 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 0.0921 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 0.5548 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 4.1664 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 4.3185 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 1.4539 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 0.1467 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 1.6990 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 1.1852 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -3.5642 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -2.5347 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -5.3474 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 -4.8387 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6623 0.1664 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 2.7720 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 1.3477 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 4.9975 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 1.9112 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 5.2759 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 -0.5280 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 2.3376 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 5 35 1 0 0 0 0 6 21 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 39 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 M END > 56502810 > 0.8 > 1 53 48 40 45 62 58 30 18 22 9 44 59 49 27 52 55 42 60 46 47 15 11 21 61 54 35 50 34 43 57 31 4 51 38 56 12 24 10 20 5 7 17 19 33 26 16 28 25 41 39 23 6 3 37 36 2 8 29 32 13 14 > 39 1 -0.08 10 0.09 11 0.31 12 0.31 13 -0.15 14 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.16 22 0.44 23 0.38 25 -0.15 26 0.16 27 -0.15 28 -0.11 29 -0.11 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.49 6 -0.62 7 -0.34 8 -0.34 > 5 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 5 1 7 8 22 23 rings 5 2 24 27 28 29 rings 6 4 9 10 11 12 13 rings 6 6 15 20 21 25 26 rings 6 9 11 14 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035E2A1A00000001 > 80.1983 > 50.781 > 10165383 225 18130795525893797649 10190206 1 18341039775506970543 10411042 1 17979633760890653399 10595046 47 18335135445236957354 11101153 10 18119813761994731396 11103572 95 18270672058354692970 11297750 10 17843674710981586643 12082328 90 18341893030942714486 12107183 9 18047178666849414338 12788726 201 18336535123317947411 12895836 83 18339361860079878873 12895837 130 18334585645840478056 13540713 5 18189598489040747906 13690498 29 18200028593907014342 13757389 114 18413671305676632989 13911987 19 18198053682736337057 14114211 80 18127132962093614729 14202776 33 18341049730697739958 14294032 229 18342178856626135883 14556957 393 18263930014968815020 14747282 140 18268158569519261185 14790565 3 18053100623565203497 15064981 113 18200296750432857398 15064981 194 17970077831669679871 15152005 290 18338516309958297709 15183329 4 17604140532952142102 15198563 99 18270385218562188839 15230672 131 18267585711397469574 15289351 153 17972603458427264084 15419008 42 17988088773331772078 15419008 91 17846487168064676520 15439362 3 18125442999335388310 1577012 14 18260267456855477400 15876981 60 18263367039171938245 16087824 20 18411133659559374815 16120349 189 18190454966244951477 16126227 98 18341336591727651737 16989713 51 17774154759652881286 16990350 14 17549827685469423192 16992828 155 17895748500438169317 19427546 20 18412263964609232467 20101258 96 18193279817811691115 20771845 165 18270410364588326414 21033650 10 18263664951547620174 21120745 212 18265049305570022927 21133410 52 18196938984626285723 21756936 100 18041003937889811019 23081809 10 18113896096588956826 23522609 53 17967829258183841628 23523766 6 17407670079817026599 23559900 14 18053935431593898930 24771750 20 17986110708700654655 249057 25 17969481819601313778 255183 451 17551786349960870991 3552219 110 17823143500666225007 3610482 184 18041859388576043676 4169191 19 16806455897993900740 44249763 50 18201427108826794016 44555599 121 18113904892624522212 44880568 143 18342185514137362972 5171179 24 18127968822495052848 5219985 13 18266176119988479597 531348 171 18411702076083101586 563151 74 15719945797288964353 563151 97 18334011705514262842 57527452 28 15502667052944279675 57634706 229 17844827914154116985 6034566 193 18264198116129710149 6058803 2 18117252822998787683 6327066 14 18263921034709734741 636775 72 18263364858442355016 6700243 42 17768848524799829206 6898599 12 18410571777591093389 7808743 9 18410289168964783361 9982175 49 17458922538529184164 > 573.73 19.88 5.42 1.12 49.09 0.73 0.07 13.46 -3.18 -15.26 -1.27 0.55 -0.15 -2.7 > 1262.684 > 311.6 > 2 5 10 $$$$