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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 23 3 21 24 25 3 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 -2.6007 -2.8584 -2.6702 4.4328 -3.89 5.16 1.2175 4.7846 -3.8804 3.9969 3.6314 2.8137 2.2984 1.5117 6.3084 4.8381 4.4228 -0.057 7.5479 6.0294 -1.2213 7.2714 -2.5774 -3.7626 -2.6464 -2.7652 -3.9645 4.6014 5.3735 -2.6009 -2.7564 -3.9616 -2.6653 -2.8207 -4.132 -2.7753 -5.413 -3.0133 -5.5752 -3.1755 -4.4565 3.509 4.3762 2.5701 2.9458 2.0678 2.3767 1.5806 0.7176 6.5931 6.127 4.5566 4.0527 -0.1223 -0.1023 8.3762 7.8698 6.2423 5.7832 -1.1797 -1.1191 8.1356 7.1219 -3.6772 -4.71 -1.8339 -2.8777 -4.8923 -4.0178 5.5763 3.9441 4.1461 6.3991 4.8147 5.4409 -2.5187 -2.7936 -2.9056 -6.2914 -2.0108 -6.5724 -2.3046 -4.5827 5.3332 7.1328 0.7334 0.6642 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0.5882 -0.9267 -0.7971 -2.7136 -3.9902 -0.1479 -1.2125 -3.1631 -2.999 -1.4347 -0.0359 1.7998 3.162 1.7358 1.5727 3.7911 3.3715 3.9766 0.8603 0.1758 1.6028 -1.8524 2.451 2.2697 -0.7535 -0.6503 -0.1611 -0.0589 0.1872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095ABBC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.1106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17916860361491166954 10290309 65 17981052907904414697 10319688 45 18411701023831275793 10622 236 18042104536292876538 10842077 115 17631444566864047326 10974685 15 18341627979219928102 11059845 2 17977359678633370594 11227688 84 17828787353294923507 11315621 246 18341058487999218006 11763715 3 18263937703161111069 11991303 11 18117556219883676469 12106331 60 18342449387599467238 12342043 65 17775012331635829482 131258 43 18052833716885621692 13690498 29 18338249201409425564 13782708 43 17775011189586440422 14068700 675 18188766270575566637 14394314 77 18266453386213680299 15001296 14 18341047510289623570 15064981 113 18049990113211352349 15400415 2 17907296555179593248 15439362 3 16970257441874651777 15968369 26 17841991088471796030 21716022 299 17903652018115762437 21796203 349 17685534152867202667 32027 91 17906154507124249607 3610482 184 17896899672164247404 4017518 198 17688855450349081506 4435113 14 17559421118154194574 508706 21 18273497844842110262 6057620 51 18046631372220676236 6058803 2 18114178589135274088 613672 6 18127671933033320503 6673363 416 18195540405625102908 6697151 62 17981862441042798535 6700243 42 17912683234579664212 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 809.97 16.91 9.71 2.46 30.75 5.53 0.07 -12.9 -5.43 -26.59 -2.01 3.72 0.07 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1706.899 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 196 89 194 216 119 172 199 133 149 79 174 17 158 218 139 131 104 208 30 42 214 173 146 129 110 8 117 164 136 178 121 26 217 72 221 189 113 175 151 203 18 132 197 67 24 127 103 187 84 16 43 97 50 143 200 157 153 209 68 180 182 161 202 165 64 147 59 212 122 70 23 201 210 14 219 215 111 181 140 28 11 130 94 144 9 52 142 33 56 195 95 192 120 134 100 193 128 207 135 220 177 45 91 148 184 47 176 188 137 62 205 154 37 96 51 141 115 31 107 168 25 90 118 138 41 87 204 93 169 160 125 13 57 186 6 35 73 20 114 76 10 109 116 145 74 40 44 32 166 213 99 167 27 179 150 69 101 190 198 29 105 55 82 183 85 170 155 2 65 80 61 98 163 206 46 108 106 7 54 21 36 211 152 88 71 75 112 53 77 102 12 171 34 4 86 123 66 22 48 162 78 60 185 156 81 191 15 126 159 38 3 63 19 58 92 49 5 39 124 83 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.27 16 0.27 17 0.57 18 0.27 2 -0.18 23 0.42 24 0.3 25 -0.14 26 0.28 27 0.3 28 0.3 29 0.3 3 -0.56 30 -0.15 31 -0.15 32 0.54 33 0.18 34 -0.15 35 0.09 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 6 -0.81 7 -0.81 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 6 25 30 31 33 34 36 rings 6 3 9 23 24 26 27 rings 6 35 37 38 39 40 41 rings 6 6 15 16 19 20 22 rings 6 7 10 11 12 13 14 rings 41 1 0 1 0 0 0 0 1 1