66884360 -OEChem-05082413483D 44 47 0 0 0 0 0 0 0999 V2000 0.8231 2.6601 -0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 -2.0434 -1.6885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.0700 -0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.2874 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 1.0746 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -0.7793 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 -1.0212 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -0.7521 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 0.4041 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 1.3323 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 -0.7624 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 2.0080 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.2574 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 -1.2234 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -1.7017 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -1.6507 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 0.6566 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -1.7187 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -0.2552 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -1.3911 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 2.3951 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 -0.2399 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -2.1955 2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 3.3463 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 3.4725 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 0.6123 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -1.0625 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 2.2224 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -1.3223 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -1.2129 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -2.5548 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 1.5492 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 -2.0959 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -0.7639 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 0.8241 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -0.4326 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 -2.0875 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 2.0406 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 -0.0400 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 -3.2566 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -1.6372 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -2.0711 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 3.8726 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 4.0647 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 21 2 0 0 0 0 13 18 2 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 66884360 > 0.6 > 2 10 5 16 3 1 8 19 21 6 24 4 20 22 13 18 25 9 7 11 14 23 17 12 15 > 36 1 -0.28 10 -0.18 11 -0.14 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.01 28 0.15 29 0.15 3 -0.47 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.44 43 0.15 44 0.15 5 0.15 6 -0.14 7 0.54 8 0.09 9 0.03 > 3 > 6 1 1 acceptor 1 2 acceptor 5 1 12 21 24 25 rings 6 3 5 7 8 9 10 rings 6 6 11 13 14 15 18 rings 6 8 9 16 17 20 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03FC930800000002 > 72.9422 > 30.473 > 10074138 170 17688568490752038032 107951 10 17614576160667213884 11578080 2 17969200331122958244 11963148 33 17618215552671772523 12035758 1 18123183507620774745 12166972 35 17531246124476278682 12236239 1 18187657859923622974 12422481 6 17985233418875400744 12553582 1 18340768152272853927 12633257 1 18342471326677030211 12644460 14 18270133438351168993 12788726 201 18118698625285994624 13140716 1 18272664471643234113 133893 2 18051103051086197700 13583140 156 18260536823839378399 14022347 108 18270700670313410958 14178342 30 17843700858916525193 14466204 15 18194402195940367753 14787075 74 18261685839254894196 14950920 106 18120407412991141803 14955137 171 18201733837562059734 15163728 17 11527376190285960522 15375462 189 18261117352439827183 15475509 35 17895770598619393691 15664445 248 18200893811216535574 1601671 61 18200608985901465997 17349148 13 17775000202911715597 17980427 23 17417510501971979093 1813 80 18412262809410820294 18222031 100 18202563956172478327 19078846 21 18411986827739433761 19319366 153 18041005085237545686 200 152 17386007213293121018 20600515 1 18131624569739108802 20691752 17 17969498384810022005 21033648 29 16916501437580944235 21421861 104 18340771532443900872 2255824 54 18263933291933947989 23366157 5 18190745421486457837 23419403 2 17970601108899470468 23557571 272 17985549949206102486 23558518 356 17618504723838324972 23559900 14 17703242775057599245 23598288 3 18047456838679470478 25147074 1 17987229122594830079 3411729 13 18200313367582262184 350125 39 18271823323720972937 392239 28 18191840445601176746 394222 165 17984428700211122289 4409770 3 17683794415664689885 474 4 17974571600106607069 5104073 3 18198921360919466875 57527293 21 17773290436561291714 5895379 119 17058681528199765585 6786 2 17392773870339201724 7364860 26 18059020612684915325 90316 7 18195522589218965432 9841814 1 18411423929304475560 > 497.77 9.2 3.33 1.76 6.76 3.37 0.14 -6.35 -3.06 -2.69 -0.69 -1.73 -0.64 -1.6 > 1110.938 > 266.3 > 2 5 10 $$$$