60793115 -OEChem-03292404063D 35 36 0 0 0 0 0 0 0999 V2000 0.5721 -2.5157 -0.0172 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 1.6373 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 1.2643 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -1.8605 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 1.9891 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -0.1390 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -0.3439 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -0.8050 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -2.6438 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -1.4091 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 0.3189 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 0.1624 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -0.6708 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.0572 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -3.9823 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 1.4684 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 -1.1054 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 2.3300 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 2.6201 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.6277 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -1.2898 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 0.8757 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -3.9048 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 -4.5526 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -4.5519 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 1.7516 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 -1.7075 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.6899 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.9260 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 3.4060 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 3.1292 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 3.1315 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 2.1042 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 2.1019 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 3.6508 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 60793115 > 0.8 > 1 14 5 30 33 31 55 20 53 49 43 35 34 39 6 47 22 36 11 15 29 2 21 18 9 50 42 7 57 27 52 17 56 16 38 13 40 4 41 24 26 51 28 10 37 19 46 48 12 45 44 54 8 32 25 23 3 > 23 1 -0.08 10 -0.15 11 0.05 12 -0.18 13 0.71 14 0.81 15 0.18 16 -0.15 17 0.18 18 -0.01 19 0.28 2 -0.28 21 0.15 22 0.37 26 0.15 3 -0.43 30 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.09 8 0.1 9 -0.14 > 6 > 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 2 11 12 16 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039FA11B00000001 > 31.1388 > 30.447 > 10382601 240 17967806146510737920 10411042 1 17834395614754850158 10595046 47 18342453743096601485 10608611 8 18337108973807830639 1100329 8 17620196434036811280 11405975 8 18267587901729745547 12107183 9 17765157164092440353 12293681 160 17846225518124189480 12403259 226 18191584160216980311 12403260 363 18198052587339633127 12730499 353 18337965557342205819 12769317 202 18342730845248699832 12916754 54 18339362951465535563 12930653 34 18264494055818041946 13140716 1 18334293137013533066 138480 1 18122624955539102182 14123255 52 18339642360146277804 14466204 15 18339916117267757336 14790565 3 18337675342751028652 15196674 1 18410856542950797125 15442244 35 18195809561690387995 15536298 74 18412262796694639077 15664445 248 17913221862592450998 15927050 60 18267866258967108550 17492 89 18410855430776417675 18785283 64 18334010576021636246 19784866 9 18412539921175596704 20286276 3 18339086986657877291 20671657 1 18338521824305408983 20739085 24 18186517701126264748 21033648 29 17240762814565845029 21065198 57 18266458703172013619 212916 134 18127393756870945008 21478907 32 17185314240654806978 21709351 56 18268421335511876863 221490 88 18337117765474556131 23366157 5 18187085018660531618 23558518 356 18114748264343602762 23559900 14 18267861675318787563 245318 6 17389116829861603756 3091708 16 9331739340860034234 335352 9 17978229357865005983 4214541 1 18194402191645224807 474 4 18408038528538852456 5104073 3 18334299730273200961 53777708 50 18343021047883357187 67856867 119 18410848828788522674 7364860 26 18411982416892702662 77188 2 17906452126634703166 77779 3 18338800009917328467 7808743 9 18194680599757096352 84936 182 18272649052252024184 9709674 26 18408890607697389531 9841814 1 17970624091670638306 9981440 41 18264487458921946586 > 386.98 10.97 4.09 0.6 4.74 1.55 0 -7.38 0.1 -5.64 0.01 0 0.03 0.03 > 805.673 > 222.6 > 2 5 10 $$$$