6344037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 26 25 17 4 9 13 8 6 17 36 14 8 9 11 10 27 15 16 12 28 14 17 18 19 20 21 29 22 30 23 31 24 32 33 34 35 25 37 25 38 26 39 26 40 41 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 11 7 28 12 14 17 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -4.5088 -3.3838 2.0861 1.3312 -3.2594 -2.4857 0.1124 0.0946 1.3731 -1.0222 -1.036 -1.7521 3.4673 -1.5922 -1.6937 -1.4215 -2.8983 4.2309 4.0658 -0.5425 -2.7731 -2.5009 5.6139 5.4487 -3.1768 6.2228 1.7943 -1.2966 -1.3874 -0.9047 3.8183 3.5003 -0.566 -0.7109 0.4428 -4.0194 -3.2852 -2.8044 6.2175 5.9234 7.2996 -4.4444 3.1404 -0.0732 -1.1547 3.615 3.2559 0.5657 -0.7352 1.0069 -1.6336 1.4015 2.1863 -0.1172 2.4168 -1.6983 -2.4324 3.0207 1.0115 -1.2891 1.7701 -2.5687 -3.3028 0.9676 -1.333 -3.371 -0.2047 1.968 1.3441 -1.1233 -2.3906 1.9509 -2.1899 0.693 2.044 2.1524 4.2693 -2.6179 -3.922 1.8457 -2.2456 -0.2389 -0.3436 1.8224 0.2766 0.019 -0.492 -1.5755 0.7149 0.2998 0.7073 0.1441 1.1191 0.318 0.0994 -1.1231 -1.0736 1.2118 0.7153 0.3714 -0.3472 -1.9598 -1.2246 1.0609 0.1944 -0.5242 -0.1574 -0.2534 0.9652 2.1738 -1.9381 2.1676 0.7212 -0.5695 -1.9078 -3.0072 -1.6834 -0.6352 -2.1822 1.9012 0.405 -0.8729 -0.3912 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060CD6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.2638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17255114546623625834 10688039 33 18266178516226900262 11045515 52 18193551401025219927 11101153 10 18045790246052332932 11115154 58 18127392670550486263 11578080 2 17843155578353045524 11582403 64 15579175262986003717 11991303 11 18263093123474675087 12156800 1 18124066544316531853 12160290 23 18124844981031594963 12549972 3 17702926085892085450 12788726 201 18335969952359726547 13134695 92 17765432437083673071 13540713 4 18130782378930423408 13583140 156 16588303835424711264 13681431 1 17687179103386016355 13690498 29 18271542974093993526 13757389 114 18264789670112097236 140371 6 17899986224973691896 14508225 48 18265047123045881941 14713325 29 18413388730755959703 14955137 171 17112418273295024504 15131766 46 15264788914069212968 15463212 79 18115580440100092920 17138139 8 17768202966221019757 17357779 13 18196357324539392974 17539 30 18410288142420022783 17980427 26 16622400631425173675 1813 80 17982750841151219286 18365409 1 18409159988415226845 19301676 85 17334229931358906334 19319366 153 17124812569632818761 19427546 20 18409736175188406012 20587220 17 16836886772031090505 21033648 144 18342450406060746828 21049683 271 17687748650192920118 21120745 212 18193575560126745333 21202864 24 18338528451724867929 21641784 216 18117854402282935052 21703447 108 18266727160450841546 22224240 67 18195539103869931225 23175994 123 18045780354093718875 23227448 37 18408889508159102348 23558518 356 18260555545580761658 244849 19 17560216108030847864 255183 313 18267885925109881673 283562 15 18335978774481041250 3729539 64 17402066495819773190 3759504 43 18265897960330674600 38695281 34 17977666407273884985 4058900 60 17836369242073412033 437815 12 18194112148156557287 44062 13 18339367362449949542 4409770 3 18410852145073045655 469060 322 17022906739783177151 5104073 3 18411693280601334338 53917941 68 18336535015642434548 57262259 84 18337103570412035399 5969126 39 18269831076980289262 59755656 520 18198628718009803992 621550 34 17613450947834007105 633830 44 17626670392718300724 6669772 16 17908708332420358630 6677587 24 15800677356531956101 70251023 43 18266457805318322354 7164475 11 18336551633092403588 7399639 24 17984126339557388048 77188 2 18052257594425212697 81228 2 18335129947003306273 9925002 15 18188506768720679317 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.14 10.35 5.39 1.35 17.59 1.51 -0.21 -6.31 -0.75 -11 -0.28 -1.09 0.71 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1130.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 7 8 3 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.05 11 -0.1 12 0.03 13 -0.02 14 0.37 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 0.15 28 0.15 29 0.15 3 0.59 30 0.15 31 0.15 32 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 5 -0.37 6 -0.51 7 -0.05 8 0.23 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 4 7 8 9 rings 5 5 6 12 14 17 rings 6 10 15 16 21 22 25 rings 6 13 18 19 23 24 26 rings 26 0 0 0 1 1 0 0 1 2