10979337 -OEChem-05052413583D 43 45 0 0 0 0 0 0 0999 V2000 -2.9754 -0.3160 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 1.7962 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.0677 0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -0.1657 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -0.1688 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 -1.2823 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 -0.1081 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 -1.2216 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5694 -1.2224 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 0.6375 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 0.6852 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 0.5476 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -0.0623 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 2.0267 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -0.2190 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 1.8972 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 2.6367 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -0.8872 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -0.2898 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 -1.6262 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.0285 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3807 -1.6969 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 0.7917 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -1.0727 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 0.6723 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 -1.2167 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -2.2566 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 -0.1847 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1337 0.8648 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 -0.3146 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1793 -2.0748 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5891 -1.1076 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2001 -2.1916 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -0.9178 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -1.1144 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 2.6630 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 2.3883 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 3.6875 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -0.8426 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 0.2250 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 -2.1466 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -1.0837 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 -2.2722 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 10979337 > 0.8 > 1 24 41 20 45 21 43 56 46 36 5 33 29 18 30 19 31 44 26 28 39 27 47 13 51 37 38 53 22 42 50 40 10 52 14 17 9 16 54 34 55 48 25 2 23 35 49 32 12 3 6 8 4 11 15 7 > 25 1 -0.43 10 0.78 11 0.12 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.55 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.28 40 0.15 41 0.15 42 0.15 43 0.15 > 6.2 > 5 1 2 acceptor 1 3 donor 6 11 12 13 14 16 17 rings 6 15 18 19 20 21 22 rings 6 4 5 6 7 8 9 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00A7880900000001 > 59.5614 > 25.373 > 10 15 12751234813557225787 10670039 82 15430305907048659295 10753850 27 18410292505890342395 11796584 16 16587745339420357394 12166972 35 18131351920883535072 12236239 1 17989209261289579457 12516196 113 18413389835021256760 12555020 224 18334294292834476339 12596602 18 15554448479048752794 12616971 3 18131359648046372249 12670543 26 17022900138218041259 12760667 363 18341896290548325345 12954195 1 17895749604866807493 13177829 20 16056589980829862562 13533116 47 18201720695183920656 13583140 156 15984251903831447616 13668630 136 18410292523545478235 13685833 64 18410295817310244514 13862211 1 18336265657027000378 13885169 86 9943226165426662570 14123256 34 18409737248418773678 14251752 14 16877655751785056811 14251764 75 11886511851480408914 146900 427 9079121050534642980 14931854 50 17458350689551016578 15183329 4 16153422826994088871 15188451 53 17917707989553563915 15475509 35 15553626010639947924 15716309 27 17132113541784261115 17349148 13 18130799961550580281 17857418 61 18060137647905612671 18222031 100 18410294701220095160 19377110 9 16415480479839871288 193927 3 18412271626947088944 19784866 240 18412831287229881105 200 152 18343020012859659353 20028762 73 18201720660745567830 2026 5 18410570683050783111 20645477 70 18335426810805692144 21150785 3 17167869681404890358 21267235 1 18409738352040577266 21315764 119 16443342048911856291 21637258 2 18273492360121075330 22061861 79 18260266378143420511 221357 26 18040991860948592221 22224240 67 11672057549904887957 22393880 68 17676480696650711267 2303208 19 17677627517517215755 23081809 10 18059866099073206761 23198884 109 14923944544470556715 23522609 53 18049198593773638077 23559900 14 18115026436875090961 293599 30 8646766694757089400 29717793 49 18410575088984692965 3004659 81 17967812764575254072 3014063 24 18059852870167720887 312425 54 16559041462695386583 3472631 163 11386375845885251378 3663271 9 15698000725655620482 4340502 62 14764349332092141596 465052 167 18411426115791229414 5104073 3 12175082994141150415 5364581 5 12966543422967008795 543368 44 11602825718035695447 559249 180 18272089371243195441 5718773 13 18266176133364420498 59682541 35 18341884213722807832 59682541 52 14056996084484261290 59755656 215 17967809431797203283 59755656 520 16515696507358923505 633830 44 11170209695453965738 8863177 126 17751378376167398315 960060 61 16587744239782063336 > 436.03 18.78 2.04 1.25 10.45 1.08 0.21 -13.74 2.1 -1.53 0.26 0.43 -0.36 0.27 > 932.951 > 239.9 > 2 5 10 $$$$