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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.919 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17275106124029530247 10076449 9 18040436585832573413 10299344 5 17989204846021215446 11409948 35 14620249494725677164 11443803 9 11458426860260621980 11456790 92 18059306431091822969 12089408 11 17846781805865629842 12522641 24 18059291071962451944 12592606 108 18342736347602595479 13008946 267 17911514608513117272 13150687 139 9367349253655254120 13673619 4 17748825215952656757 14118638 360 16877933898325416249 14150022 121 17274830099446083665 14150023 79 10880003453678867220 14251764 18 17918274255427498399 14251764 46 18272089400590821099 15131766 46 15551884560394493800 15150948 74 18187082845101475674 15183329 4 14418135106506338094 15301273 46 16988851561814937884 15392192 104 17418374692537228614 15461852 350 15913323620463272261 15510794 2 17676765388067530174 15840311 113 18059856216554373544 15849732 13 18201720665197939397 15980000 95 18410296912580873861 16992787 43 18334860575893892492 18335252 98 18040435469520806406 18608769 82 16950568817968165547 19301679 30 17987522511505026942 19841028 212 18041558036444020114 20105231 36 18186520999123331154 21033648 29 10519405395635134598 21150785 3 12324241667886429423 21403212 168 11095884861253309348 21772524 286 17702113460605551265 21792961 116 17749384836773270300 232437 2 18202565081211478751 23559900 14 18042402594760145825 23569917 315 18264210383005564067 249057 3 16153713149693145614 3092352 35 17846497036707538974 335507 130 17894631461449108758 3552219 110 18412550899186624576 4325135 7 13551189987345546394 439807 62 18411699881807825040 44389302 135 17417809497466249206 5028188 123 17203327875403207796 5219985 9 18410291402321617776 54039377 194 18334016103549646237 6394761 36 14979956965097398730 6691757 9 16415484878862659959 67123 10 18273496779626806547 9663363 56 18186235134526045812 9962374 69 18335975480668087751 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.15 33.3 2.08 1.33 16.46 1.1 -0.09 -9.46 1.94 1.53 -0.09 -2.35 0.33 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1410.744 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 212 97 187 36 46 128 151 88 144 22 20 166 50 48 147 200 131 158 160 181 101 165 172 213 80 63 136 98 215 89 56 69 208 54 65 184 82 150 210 111 157 109 192 47 134 52 196 130 21 149 28 189 24 167 185 206 43 183 155 159 49 58 51 118 205 71 5 7 30 74 29 141 32 198 121 57 42 168 104 178 116 72 142 90 171 37 152 127 170 59 39 194 77 60 94 93 201 148 207 96 146 12 6 78 174 199 83 108 191 197 120 119 214 16 173 169 53 62 105 156 27 114 154 14 176 61 70 40 107 193 190 123 137 216 76 143 188 122 182 211 95 3 135 175 84 161 186 106 81 179 86 162 55 13 115 102 64 204 195 15 79 45 92 31 100 180 112 117 103 139 11 133 91 99 41 33 44 19 66 153 203 138 9 38 145 163 67 126 124 209 68 35 87 110 17 113 8 164 129 85 34 10 25 75 23 2 177 140 73 4 132 125 202 26 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.53 10 0.27 11 0.27 12 0.27 13 -0.14 16 0.3 18 -0.15 19 -0.15 2 -0.57 22 0.08 23 0.57 24 -0.15 25 0.33 26 -0.15 27 0.14 28 -0.14 29 0.41 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.08 4 -0.81 5 -0.73 52 0.15 53 0.15 54 0.37 6 -0.9 62 0.15 63 0.15 66 0.36 69 0.45 7 0.14 70 0.15 71 0.15 72 0.15 73 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 3 17 20 21 hydrophobe 6 13 18 19 22 24 26 rings 6 28 30 31 32 33 34 rings 6 4 7 8 9 10 11 rings 6 6 25 27 28 29 30 rings 34 4 4 0 0 0 0 0 1 16