221151 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 18 18 18 7 17 16 34 16 17 6 7 8 9 19 20 12 10 21 11 22 13 16 14 15 13 23 24 25 26 27 28 29 30 18 31 32 33 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 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 -1.0125 4.8673 4.0204 -1.5667 0.2667 -0.9348 0.1634 1.4661 -1.7418 2.5867 -3.0696 1.2841 2.4959 -3.8182 -3.9322 3.8501 -1.8304 -3.0946 -0.5931 -1.5303 1.5274 -1.174 1.2204 3.3458 -3.1517 -4.2999 -4.5872 -3.3776 -4.5195 -4.6296 -3.6281 -3.7367 -2.8576 5.7004 -1.7855 -0.0132 2.0373 -1.5215 0.2379 1.0544 -1.1398 0.8913 1.511 0.1502 1.7276 -1.8807 -1.2357 2.1859 1.5226 0.8226 -1.9221 -2.6423 1.9414 0.4759 1.972 1.707 -2.961 -1.847 2.3044 3.1511 1.4555 1.4688 0.605 2.3611 -2.0826 -2.7169 -3.6504 0.4776 -0.7662 0.5843 0.1383 1.4928 -0.6512 -1.0571 -0.5279 -0.4077 0.1256 -0.0325 0.1874 -0.1529 0.095 1.4067 -1.0297 0.2261 0.3667 0.0024 -1.6066 -1.7709 -0.5077 1.0353 -0.0524 0.3849 2.2674 1.2209 1.6779 -1.9692 -0.922 -1.1385 -0.7698 0.8846 -0.3461 0.7496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00035FDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.7529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18261393321247378605 11680986 33 18339088073015461102 122479 349 18342176643979655716 12251169 10 18259988145619293244 12390115 104 18269006434949422148 12633257 1 18189041041456637240 13140716 1 18409720743376199154 13296909 8 18338236067319981743 13380535 21 18409735028184296110 13380535 76 18411132498435388918 13583140 156 16732977596470740309 13764800 53 18343021099032535728 14787075 74 18272926112340003097 15295992 7 17774707723960020960 16945 1 18120929503966029414 1741750 31 18272090474216347264 18186145 218 18126850391372326621 204376 136 18337955597561109005 20510252 161 18269274732369850154 21501502 16 18409161100046799426 21524375 3 18271797978406491132 22182937 141 18343588442711341609 23402539 116 18340482391683919687 23419403 2 15407769397634733743 23559900 14 18270680866688616174 2748010 2 18338813237868299222 350125 39 18194122056261006380 4340502 62 18339933598053404241 474 4 18271243794613468969 5104073 3 18336812179242101184 57003041 12 18333731346948759826 633830 44 17843406185310550845 69090 78 18334856065739673729 81228 2 18187654655946474675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 7.65 2.9 1.04 3.57 1.12 -0.13 -4.31 -1.54 -2.38 -0.35 -0.82 -0.18 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.164 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 141 184 11 176 170 133 173 32 163 24 20 15 117 76 160 166 174 9 150 167 192 42 164 134 37 142 18 52 185 180 75 118 130 113 155 132 105 95 96 13 188 74 169 177 138 31 112 195 168 46 187 103 30 107 143 12 165 116 62 47 85 72 136 186 152 63 149 140 154 129 64 44 120 39 108 7 45 137 131 17 86 162 159 127 84 172 27 60 146 59 68 194 73 50 14 125 100 161 189 190 104 41 69 91 2 128 70 139 28 124 81 5 58 66 122 147 21 98 175 61 25 179 148 191 56 51 110 94 153 97 71 82 114 171 29 40 102 182 54 88 77 178 87 92 145 19 193 183 115 106 101 55 6 4 158 93 181 144 90 67 121 79 34 123 22 156 8 197 99 151 53 23 80 57 198 10 65 83 48 43 157 126 3 26 135 109 78 36 49 89 196 33 119 35 38 111 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.23 10 0.09 11 -0.28 12 -0.15 13 -0.15 14 0.14 15 0.14 16 0.63 17 0.66 18 0.06 2 -0.65 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 34 0.5 4 -0.57 5 -0.14 6 0.28 7 0.08 8 -0.15 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 11 14 15 hydrophobe 3 2 3 16 anion 6 5 7 8 10 12 13 rings 18 0 0 0 0 0 0 0 1 1