26983136 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 49 50 17 16 16 8 8 8 8 8 8 7 7 7 7 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 8 -1 13 1 1 2 2 2 2 3 3 3 3 8 9 10 10 11 11 12 12 13 14 14 14 14 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 4 5 10 20 6 7 12 25 13 13 18 42 18 19 22 45 29 15 16 32 33 17 34 35 18 36 37 19 38 39 40 41 21 23 22 43 24 26 44 26 46 27 28 47 29 48 30 49 31 31 50 1 2 2 1 1 2 2 1 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 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 46 47 48 49 50 -3.8339 2.709 -1.9364 3.1987 3.2801 -0.5837 -2.9741 -0.5343 -0.457 2.7343 2.4045 -1.8917 -0.9191 3.8263 3.7004 2.5843 3.5091 2.5541 2.227 0.9705 0.2335 -1.1379 0.336 -1.7724 -2.4551 -1.0355 -1.5064 -3.8141 -1.9166 -4.2243 -3.2754 4.7128 3.9917 4.6077 2.8678 2.5809 1.6876 4.3814 3.4699 1.9863 1.368 2.9105 0.7372 0.8886 -2.7642 -2.8408 -1.5302 -0.4465 -4.5689 -5.2872 -2.976 2.0786 0.9796 2.3393 2.7719 0.6025 1.0095 -1.7304 -3.3938 0.402 -0.2321 2.4808 -2.2924 -2.7374 -3.1934 -2.0149 -2.0584 -0.5931 -1.261 2.3984 2.313 2.5678 2.7387 2.9081 -0.1373 2.9934 -0.7777 -0.3762 -1.6572 -1.2559 -1.8964 -2.1013 -3.6267 -3.7475 -3.9025 -2.0204 -2.5336 -1.3939 -2.5063 -0.741 -1.9071 0.1085 2.0833 2.8039 3.0251 3.1063 3.2556 -0.6011 0.118 -1.4297 2.1541 0.8529 -2.3505 -0.4871 1.9915 -2.7158 -3.3633 2.5645 1.134 1.1541 -1.0652 -1.5063 1.5127 0.1526 -1.3003 0.6621 -2.3063 0.1596 -2.0866 0.8707 -0.3106 -0.2971 2.0655 0.8977 -1.079 2.079 -0.2818 -0.874 0.7202 0.1278 0.925 0.2641 0.7728 -1.5702 -1.3892 1.7573 0.3238 -2.2899 -3.3069 -3.0211 -1.8722 2.1234 -1.2435 2.9984 -1.5127 0.9207 3.0095 -0.4359 -1.4791 0.2754 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019BBAE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 16756638326565082833 1100329 8 18054232033593411721 12156800 1 16611465000370577307 12633257 1 17831857228477670627 12712778 12 17971454231624167234 13402501 40 18190732235883579081 14114206 34 17906446628685960500 14251757 17 18261939783000614073 14856354 85 16595029810097830336 15003188 3 17899142882222546067 19930381 70 18201146763067760119 20578428 11 14784067115043401147 20587220 17 17845385517105064489 20600515 1 17532358945664308741 20764821 26 18195824972449933762 21285901 2 17969772167706053439 23419403 2 18410568483720507789 23558518 356 18269833125310794664 23559900 14 18187363242262337486 35225 105 17543392312683273511 469060 322 17025467429344821299 5283178 26 17762336224750010768 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.39 7.03 4.93 2.85 1.55 0.96 -1.25 -5.36 -0.86 1.21 2.64 -1.27 0.05 3.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1222.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 56 53 57 4 109 107 19 46 70 74 158 36 111 165 135 174 155 101 14 142 69 76 59 125 80 35 87 138 45 146 99 131 168 3 134 44 49 160 43 127 175 2 39 119 126 113 6 124 166 169 65 112 116 117 28 17 16 122 27 157 136 147 173 139 129 144 13 85 31 12 120 159 103 22 133 167 100 77 38 172 92 176 141 163 72 178 162 84 150 51 98 58 83 24 61 180 21 82 177 137 152 32 55 73 86 68 75 97 164 78 121 128 10 114 151 8 153 106 115 156 96 130 50 148 110 88 132 143 104 41 47 7 170 9 48 23 105 179 15 94 79 91 34 26 5 20 140 123 89 171 102 42 118 71 40 63 37 11 81 149 108 18 25 66 62 64 93 145 29 90 54 67 161 52 95 154 30 33 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 -0.79 11 -0.7 12 -0.76 13 0.91 16 0.06 18 0.63 19 0.25 2 1.45 20 -0.01 21 -0.15 22 0.2 23 -0.15 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 1.45 30 -0.15 31 0.18 4 -0.65 42 0.42 43 0.15 44 0.15 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.65 8 -0.52 9 -0.52 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 13 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 6 20 21 22 23 24 26 rings 6 25 27 28 29 30 31 rings 7 11 14 15 16 17 18 19 rings 31 0 0 0 0 0 0 0 1 2