10851563 -OEChem-10101915533D 49 50 0 1 0 0 0 0 0999 V2000 -4.8662 -0.0269 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -0.7535 -0.6164 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1882 0.1209 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.0913 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -0.9554 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 0.5930 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.9292 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -1.2604 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 1.2265 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 -1.7550 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 0.7791 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 2.3241 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -2.2047 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 1.7029 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -1.4909 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 1.7422 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -3.4403 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 2.7422 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -2.7265 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 2.7817 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -3.7013 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 3.2816 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 1.1228 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -0.1277 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.2752 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -1.9562 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.8892 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 0.7409 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 1.3629 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -1.9545 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -2.7295 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -1.5269 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 1.0007 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 1.4543 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -0.2468 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 2.4254 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 2.5038 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 3.1061 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -2.0114 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 1.2886 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -0.7721 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.3731 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 0.1493 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 -4.1976 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 3.1311 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 -2.9323 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 3.1996 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -4.6635 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 4.0902 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 43 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 10851563 > 0.8 > 19 31 9 23 30 10 3 42 25 36 1 20 40 17 37 8 2 15 39 29 43 6 11 34 14 21 22 4 26 27 7 5 16 24 32 12 18 38 35 41 13 33 28 > 30 1 -0.68 10 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 39 0.15 4 0.29 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 6 0.27 7 0.28 8 -0.14 9 -0.14 > 7 > 6 1 1 acceptor 1 1 donor 1 2 cation 3 7 11 12 hydrophobe 6 8 13 15 17 19 21 rings 6 9 14 16 18 20 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A594EB00000013 > 76.4988 > 30.446 > 10291535 26 17262427913396259208 10759866 29 18343587369222627521 11578080 2 17969211253214106077 11582403 64 16555630954215284432 11725454 13 16555357197215716024 12160290 23 17326312820451139790 12166972 35 17843106023236706825 12173636 292 17834111223120234308 12422481 6 18051376658273484512 12553582 1 18049430453287768766 12788726 201 16606010121079371030 12930653 34 18264214788834069859 13004483 165 17543626431255951794 13134695 92 18121500154742798317 13140716 1 18335415811478992618 133893 2 18119776249544418862 13533116 47 18409169896883496779 13583140 156 18336560322006214419 13878862 14 18191850259670539285 14022347 108 17839195008151870038 14178342 30 18263080092691533447 14251757 17 16342305867977510240 14466204 15 17619066127915275577 14790565 3 18337112362817297268 14955137 171 18199197182727912774 15664445 248 18056211172109557310 15848702 68 18269272353174609869 17868525 174 18048315540213120393 17980427 23 17487029212150257397 1813 80 17983302530016934158 18785283 64 18260268568608318360 192875 21 17701245929188429401 19784866 9 18341891905118132512 201361 129 18412263964614708764 20510252 161 17618784003886345458 20600515 1 17771062692289550342 20671657 1 18412546483510909389 20739085 24 18187077382351370780 21120745 212 17547870551188573214 21524375 3 18199467851582282684 2255824 54 18409730638422017710 22907989 373 17182502231397692860 23419403 2 17462045087074095882 23559900 14 17749682796541409909 283562 15 17835793475910738007 3091708 16 9545941780787889746 312423 11 18201994443873253095 345986 75 17177146003163011571 352729 6 17469320795701156550 4175511 71 18053385400886227567 458136 41 18262525891496842724 474 4 18336540615968357240 5895379 119 16772127829717845337 6287921 2 18261396688649412303 633830 44 18199749318080134212 6442390 28 18120665887505299434 7097593 13 18267862783604914247 7615 1 17988342828936480215 79837 15 18047748488628780498 81228 2 17115482075668203998 84936 182 18342457083911413856 9981440 41 18193829577329469225 > 441.9 7.55 4.65 1.46 9.01 1.4 0 -3.82 1.01 -5.84 1.19 0.2 -0.3 -0.93 > 921.357 > 252 > 2 5 10 $$$$