2204941 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 16 16 8 8 8 8 7 7 7 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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 21 21 21 22 23 24 24 25 25 26 15 18 20 19 21 19 23 26 22 18 20 37 9 20 38 22 42 11 12 16 27 13 28 29 15 30 31 14 32 33 15 17 34 35 36 18 19 39 40 41 23 24 25 43 26 44 45 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 10 11 12 16 27 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 45 -0.87 1.8157 -2.7905 -4.0039 5.5879 2.719 -0.4211 1.5727 2.9412 -3.8804 -4.994 -2.6714 -4.5276 -3.1837 -2.3453 -3.4551 -2.5851 -1.3282 -3.1923 0.9749 -3.3561 3.4496 4.9159 5.7058 7.0238 6.8984 -4.2865 -5.3451 -5.8574 -1.8036 -2.9241 -5.2744 -4.4747 -2.7402 -2.9796 -4.3203 -0.8075 1.0457 -2.9424 -4.4428 -3.0876 3.5176 5.4069 7.9495 7.6066 0.6723 -3.2704 -3.1232 -1.8258 -0.2611 1.3696 -1.8456 -0.5684 -0.4271 3.3244 2.2551 2.8152 0.9313 0.517 1.3922 3.7899 -0.7712 -0.8246 -1.9101 -1.8082 -4.2976 0.59 0.6592 1.5125 1.0933 0.0112 4.2037 2.0577 2.6384 3.4669 2.8621 0.1581 1.04 4.6165 2.9917 4.1493 -2.773 0.2943 -5.1699 -4.2974 -4.3515 -1.0815 2.3363 1.5254 -0.6402 1.2181 0.7732 -0.1648 -1.6141 0.3612 -0.8729 0.6166 0.6452 0.5389 0.2854 0.2171 1.1033 -0.4102 0.1017 0.7655 -1.1111 -0.038 0.5248 -0.6809 0.6983 -0.7579 -0.2581 -0.3388 -1.0141 -0.714 0.1259 0.8026 1.239 -0.3396 0.9471 2.1706 -0.196 -1.5002 -1.0372 -1.6891 -1.678 0.4581 0.5887 -0.2451 -0.6327 -1.817 1.058 -1.6462 -1.0659 0.6169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021A50D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.5563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.352 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17979917439058979703 10595046 47 18337110185342152982 10670039 82 18410288129577312360 12107183 9 18118959197126868258 13177829 73 18335421253772106384 13383661 66 13683152359409990789 13540713 5 18264755593635881171 13631057 29 18270677679332311055 13690498 29 18130218384662035519 13911987 19 18197487442990876053 14251764 75 17980489962088491297 15183329 4 18040710382109313678 15463212 79 18334008368102569315 15876981 60 18337675338007415941 16992828 155 17895750690887412005 16994733 274 15648428171003704591 18608769 82 18337399326513675747 19427546 20 18411135870412055495 20101258 96 18194405717776517043 20511986 3 18261944168531891312 21033648 144 17898292702305496421 21781055 127 16843324472086827147 22393880 68 18272083907638808248 23402539 116 18412545448808900030 23559900 14 18130781300335073784 25147074 1 18262223444153037354 255183 451 17552910042491855015 2838139 119 18259704484915893408 3610482 184 18115046189603473196 474 4 18041000596357794656 5283173 99 18342457093108126896 531348 171 18341618101100926278 5372103 7 17242434029422702965 6034566 193 18198352762588490729 6299153 45 18189612744917287890 6327066 14 18263359184204767645 6328613 192 18041573554777791884 6700243 42 17625860340453228774 7288768 16 17676496012235018259 7808743 9 18410011009460082697 9981440 41 18333739009112861970 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.35 14.87 4.65 1.12 28.41 2.36 0.08 -8.55 3.8 -7.45 0.78 -0.39 -0.04 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1053.616 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 8 77 104 124 95 134 116 66 97 146 129 17 98 133 85 32 68 36 150 147 92 73 78 123 115 87 125 67 126 79 55 39 148 151 47 58 75 82 80 118 50 141 110 38 107 41 11 34 74 72 57 53 52 31 100 69 117 22 131 76 89 43 16 60 140 94 44 142 139 121 96 135 26 108 46 128 88 149 144 63 102 62 106 37 132 145 93 122 138 15 120 91 13 130 61 111 109 20 4 119 84 64 42 143 86 136 29 9 112 83 81 14 21 99 105 137 51 5 127 54 56 35 48 49 6 65 25 101 71 70 24 114 12 28 23 103 7 45 90 19 18 59 10 3 30 33 113 27 2 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 12 0.18 13 0.18 14 -0.18 15 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.43 37 0.37 38 0.37 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.43 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 14 15 17 18 rings 5 5 23 24 25 26 rings 6 10 11 12 13 14 15 rings 26 1 1 0 0 0 0 0 1 14