17573032 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 45 46 47 48 35 17 8 8 8 7 7 7 7 7 7 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 18 19 20 20 21 21 22 22 22 23 24 24 25 25 27 27 27 28 29 18 26 12 14 13 22 9 10 7 23 28 28 45 46 29 30 30 47 48 13 18 17 15 31 32 20 21 17 19 23 33 19 34 24 35 25 36 27 37 38 39 26 40 26 41 42 43 44 29 30 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 -1 7 23 39 16 2 1 7 -1 6 28 29 8 2 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 45 46 47 48 -2.3415 -9.0938 -2.7004 -0.7399 5.0383 3.6685 4.9129 7.2356 5.394 4.9478 5.2912 -1.3898 -0.4036 -3.3794 -4.8061 1.3015 0.942 -1.0302 0.3155 -5.1608 -5.7775 0.1366 2.7049 -6.4868 -7.1034 -7.4582 -0.6643 5.8831 5.5166 5.2471 -2.8891 -3.3395 1.7226 0.599 -4.4121 -5.5133 0.6147 0.9044 2.9339 -6.7485 -7.8496 -1.1673 -1.4472 -0.0206 7.6007 7.9132 5.0888 5.5251 -3.6763 1.0792 -0.613 1.3144 2.32 -1.172 -1.78 -1.1399 0.985 2.6193 1.2587 -0.9767 0.0067 -0.2814 0.0583 -1.68 -0.3449 -2.3117 -2.6634 1.375 -0.9427 2.2918 -2.0461 1.6906 -0.6271 0.6896 3.5258 -0.9203 0.4865 1.4745 0.5747 -1.1158 0.4046 -3.7038 2.163 -1.9724 1.9355 2.5513 -3.1183 2.7208 -1.4176 3.9284 3.2804 4.3019 -2.0758 -0.3867 1.995 0.3586 -0.0087 -0.4792 -0.4115 -0.564 -1.2052 -0.0507 0.0806 0.1145 -1.4063 0.1555 2.1045 -0.3046 -0.3834 0.7969 0.4798 -0.0932 -0.2777 -0.1202 -0.0144 0.1861 0.4772 -0.0066 0.0165 -0.1099 0.1812 -0.1124 0.3506 0.0154 -0.1774 0.7668 1.2783 1.5077 -0.37 0.1295 0.1824 0.7027 0.9145 -0.744 0.1616 -0.3376 0.1823 -0.5349 1.0761 0.774 0.2551 0.0535 2.7734 2.5124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010C24A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.79 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967818266723785291 10006869 2 18337664218252826218 10906281 52 18270698510039669895 11719270 70 18409730655796857775 12422481 6 17894634772388618716 125118 31 18334579018927259213 12539765 74 17774732965778368119 12925494 130 18268706289258830560 13617811 41 18411133645366698289 14020679 6 17749954482828795643 14117953 113 18412832361309185942 1454969 45 18413107243426609799 14790565 3 18411705344115000137 14849402 71 18339929307381257417 15183329 4 15626227935061695272 15419008 145 18189324681418897760 15840311 113 18333453140305031157 15849732 13 18341894078593000703 16120349 18 18410007737444115349 18681886 176 18342730824549057171 21792934 111 18338224986357248688 23559900 14 18410851050499651899 24771293 8 18128521846910642224 249057 3 18343304743764894166 3178227 256 18335999622906053563 335352 9 18411704271064234038 34797466 226 16128660768595802048 350125 39 18410013196415925292 4073 2 18040723593117857179 5104073 3 18261669393973285642 6009941 240 17313111860472968683 6328613 192 18411703205558650011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.7 21.85 3.57 0.91 14.89 0.27 0.15 -8.48 0.03 -1.17 0.04 -0.91 -0.33 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.769 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 60 89 54 5 82 22 70 12 64 21 49 88 50 78 65 57 75 63 31 10 42 56 30 74 32 77 39 79 19 24 52 47 67 13 86 61 33 90 23 85 46 3 27 25 45 55 38 66 37 29 34 83 58 35 26 7 81 80 8 59 28 4 40 84 44 16 41 9 87 2 20 17 36 15 69 71 51 18 6 11 53 43 76 72 68 14 73 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.11 10 -0.41 11 -0.88 12 0.08 13 0.08 14 0.42 15 -0.14 16 0.09 17 -0.15 18 0.11 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.28 23 0.3 24 -0.15 25 -0.15 26 0.18 28 0.59 29 0.2 3 -0.36 30 0.37 33 0.15 34 0.15 35 0.15 36 0.15 39 0.06 4 -0.36 40 0.15 41 0.15 45 0.4 46 0.4 47 0.4 48 0.4 5 0.24 6 -0.45 7 -0.45 8 -0.85 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 11 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 10 11 30 cation 3 7 8 28 cation 5 5 9 10 29 30 rings 6 12 13 16 17 18 19 rings 6 15 20 21 24 25 26 rings 30 0 0 0 2 2 0 0 1 4