6231 -OEChem-04262402453D 48 51 0 1 0 0 0 0 0999 V2000 4.5959 -0.7501 -1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0012 -0.4266 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 -0.3456 -0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5803 0.7856 0.2017 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0788 0.9124 -0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6108 -0.4198 0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7255 -0.1596 -0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5555 -1.6776 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 1.9866 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -1.6167 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 1.3838 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 2.0742 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -0.1565 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -0.3270 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 2.1872 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.8641 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -1.6316 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -0.7113 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 1.0052 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 -1.4907 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 -0.3258 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -1.1601 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 0.5511 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 1.0882 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.5885 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -1.9359 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -2.4995 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 2.7061 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 2.5180 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -1.5766 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -2.5621 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 1.7406 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 1.7260 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 3.0211 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 1.9194 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 0.7599 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -0.9929 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -0.1155 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 2.6866 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 2.8356 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -2.0968 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -2.3175 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 -1.6989 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 1.4889 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 1.6191 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -1.3108 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -2.4067 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -1.5582 3.1317 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 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 3 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 6231 > 0.6 > 1 > 15 1 -0.68 14 -0.28 15 0.14 16 -0.28 17 0.14 18 -0.2 19 0.2 2 -0.57 20 0.06 21 0.45 22 -0.18 43 0.4 48 0.18 6 0.14 7 0.48 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 7 9 11 rings 6 14 16 17 19 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 8 > 0000185700000001 > 58.3194 > 40.686 > 10 15 18201143448196812608 10062212 137 18408880750483265931 10447042 23 18408876356541603751 10759866 29 18041850630968941036 11132069 177 17774999106882911950 11578080 2 17604966214207729844 11796584 16 17749389264932629971 12107183 9 17610892396791225120 12166972 35 17894633677557177397 12236239 1 17967534554285384690 12403259 226 18339642239882282612 12403260 363 18409163285979424841 12553582 1 18339662078430622881 12633257 1 18337958887242333409 12670546 56 17676763206218641616 12788726 201 18341902886990936056 12839892 36 18340191995416583074 128620 24 17274824640536614509 13134695 92 15936418831739016238 13140716 1 18197770201434418410 13224815 77 18413114965266280481 13533116 47 17821722810677075402 13583140 156 17458637747214792753 13862211 1 18412820296545824643 14178342 30 18126848183912046000 14252887 29 17274831233042460172 15183329 4 18341890759131939349 15196674 1 18412549829306484569 15375358 24 18343587347789917583 15788980 27 16950282910300192603 15880784 105 16272204189424639199 16752209 62 18411145701291463706 16945 1 18268444450746002776 17349148 13 18408040693360547139 17492 89 18408043991880483562 17862501 102 18334570209653585424 18222031 100 18131069346189103884 18681886 176 18341617040533725820 200 152 17846500340037931825 20028762 73 18202558492721591591 20261772 1 17775283884715788951 20645477 70 18130793360317735055 20715895 44 18044647595482749125 21033648 29 17131255867016911914 21069387 34 17095244687695307040 21267235 1 18340780298999412463 22079108 93 14907887314727750158 23402539 116 18343578559975450943 23557571 272 17988934322815457685 23559900 14 18199754639728996006 2871803 45 18411421708875013853 3004659 81 18334296465496740012 3286 77 18187078442981082116 335352 9 18339929224958597373 34934 24 18197212766598780584 351380 180 18412263943166044487 3680242 22 18337112259246803203 4072396 5 18411689972390215579 439807 62 17676490605604980795 465052 167 18334297569604353354 474 4 17315086682325565276 5104073 3 18410578409442787009 5283173 99 18261383404938551781 5374978 207 18413105078288520984 542803 24 14345793855516606703 59755656 215 18339931424277999222 6913067 236 17703774930106044391 8509985 295 18335130995075436202 9709674 26 18270410399259248759 > 441.01 10.54 2.07 1.27 6.66 0.57 0.05 -2.32 -0.44 0.22 -0.33 -1.65 -0.36 -0.48 > 948.872 > 241 > 2 5 10 $$$$