3530525 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 42 43 44 8 7 7 6 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 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 23 23 24 19 8 19 34 22 24 5 6 7 25 8 26 27 9 11 10 12 28 29 13 30 14 31 15 32 16 33 17 35 18 36 17 37 18 38 39 40 20 21 22 23 41 42 24 43 44 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 42 43 44 2.1692 1.5221 5.6795 -1.3015 -0.9231 -1.5224 -2.4737 0.3895 -1.2464 -2.5303 -1.9921 -3.4339 -1.4493 -3.601 -2.1948 -4.5047 -1.9234 -4.5882 2.332 3.4796 3.4107 4.6012 4.5003 5.6007 -0.4279 -1.7027 -0.8129 0.34 0.5757 -0.8621 -1.7629 -2.2432 -3.4192 1.7625 -1.2348 -3.6646 -2.5698 -5.2763 -2.0818 -5.4222 2.5357 4.6991 4.4862 6.4755 -1.7316 0.1753 0.1138 0.2332 0.3016 -1.1859 1.1401 -0.4033 -1.4712 1.6681 -2.1411 1.3993 -2.7706 2.497 -3.4406 2.2281 -3.7552 2.7769 -0.5475 0.1885 1.5515 -0.4945 2.213 1.4552 0.6363 -0.0933 1.3602 -1.4782 -0.285 -0.7206 1.4719 -1.938 0.9772 1.127 -3.0166 2.927 -4.2064 2.4426 -4.7668 3.4219 2.1377 -1.5693 3.2867 1.9232 0.4491 1.6009 -0.788 0.4146 1.9189 -0.093 0.0479 2.2689 -1.4139 -1.2233 0.7843 1.0011 -1.8788 -1.5581 0.3195 0.6664 -1.0121 -0.6133 0.732 0.1417 -0.0139 -0.2447 -0.5694 -0.9365 -0.12 2.5782 2.1963 2.076 3.3425 -2.0967 -1.9648 1.8178 1.9985 1.8566 -2.9148 -2.5534 0.9922 1.4001 -1.3741 -0.8742 0.2459 -0.1356 -0.7174 -1.376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0035DF1D00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.4569 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18341898454626533525 107951 10 18336272266523259019 11101153 10 17685781615934897644 12363563 72 14979954783344008256 12714826 92 17916586595210235906 12788726 201 18264753532410157995 12895836 83 18412261722620993001 12895837 130 18189064238702214100 13149001 5 17774139301996828953 13257819 37 18412822474252369783 133893 2 17551235060895522387 13681431 1 17185572059436311283 14251751 93 18341899644770350270 1454969 45 18408601458188601109 14932701 244 17901096739927885188 15163728 17 18122631552688470965 15463212 79 18334005108032565618 15842332 3 17896574293989516162 17980427 26 17024014965667800467 18785283 64 17977382733764522779 20645476 183 18341889662923410979 21033650 10 16629974205030491136 21120745 212 18048888682270965591 21756936 100 17603871113373722800 21860390 5 16239793614531854629 22393880 68 18341335582794724612 22907989 373 18271232941441595711 23227448 37 18260833717089434908 23419403 2 13247559855946754483 23559900 14 17418372519984759984 249057 3 18338798889189632454 25265897 201 18124628394400025676 26353 1 17620164960774318647 268830 7 17240477040321446520 340366 18 18265609880180001050 3729539 64 17837506158507942462 3759504 43 18341331111253903523 4015057 19 16343407484360366000 4058900 60 18054240834250186129 44062 13 18341899623369184990 474 4 18054786179200901149 484985 159 16988298558811127934 56616090 13 17895474730685131545 58260988 587 17981624671520948849 6786 2 18270405975807235887 70251023 43 17838047466004691783 81228 2 17980163652385163555 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 478.08 10.55 4.01 1.74 14.45 2.64 -0.32 -8.96 3.08 -5.27 1.67 -0.7 0.23 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1032.471 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 259.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 67 20 41 8 47 65 63 55 29 36 69 66 26 22 64 48 12 44 3 70 57 34 68 28 42 24 53 56 43 31 49 14 39 11 54 35 40 13 9 30 46 23 32 7 58 51 45 19 27 38 50 10 25 61 15 16 18 21 52 60 33 5 1 62 37 6 59 17 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.73 20 0.09 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 6 -0.14 7 -0.14 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 20 21 22 23 24 rings 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings 24 0 0 0 0 0 0 0 1 2