6619281 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 16 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 19 20 20 21 22 22 23 23 24 25 26 26 27 27 28 28 29 30 30 30 2 3 7 17 16 9 10 25 30 14 15 16 19 40 18 21 12 13 16 31 14 32 33 15 34 35 36 37 38 39 18 20 21 22 41 42 23 43 24 25 26 24 44 45 27 28 46 29 47 29 48 49 50 51 52 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -3.4274 -4.6013 -3.5009 1.1045 -0.735 2.4209 -2.1748 2.4481 -1.5115 -0.6595 0.2373 -1.0164 -0.0793 -1.8658 -0.9381 1.294 -2.7393 -1.9315 3.6066 -2.9945 -1.39 3.5238 -2.4671 -1.6481 2.9347 4.0449 2.866 3.976 3.3866 1.8369 0.6618 -1.6285 -0.7611 0.8113 -0.6401 -2.7928 -1.3328 -1.1937 -0.3669 2.5308 3.7228 4.487 -3.6158 -2.7084 -1.2541 4.5044 2.4245 4.3804 3.3326 1.4655 2.5802 0.9755 0.7074 1.1665 0.3177 2.0339 -2.9291 -0.3348 1.8623 2.4885 -1.7833 -3.5014 3.4081 3.5123 2.8548 2.2433 1.5937 2.5751 -0.6411 -1.6258 1.7264 -0.7655 -2.7179 0.296 -1.8291 -2.8422 -0.6649 -0.0519 -1.9895 -1.3764 -2.3452 -1.3879 4.4153 4.3398 3.7717 2.6551 3.6262 2.4447 1.4352 1.3166 0.7755 3.0267 1.793 2.2139 -0.0347 -1.86 -3.6451 0.6938 -2.7956 -1.6533 -3.3761 -0.9447 -2.1421 -1.8229 0.7877 0.0774 2.179 -1.7049 1.7064 -1.8496 0.6003 0.1409 1.7061 0.4482 0.046 -0.8244 1.4367 -0.8074 1.388 -0.6188 -0.12 0.4447 -0.2654 -1.4849 -0.355 0.1831 -2.2635 -1.7326 -0.6316 1.4248 -0.1994 1.8569 1.0448 -2.6134 0.1553 -0.4408 -1.8589 2.0401 1.9826 -1.3543 -1.3155 2.4155 0.9379 0.9975 -1.3534 0.1694 -1.9993 -3.3251 -2.3424 2.0678 -0.7751 2.8261 1.3826 -3.5432 -2.8935 -2.1028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0065009100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.4139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 13718489705243196140 12422481 6 17978815432023349265 12539773 59 18059866094482619643 12553582 1 18408606989299512664 12633257 1 18411411813412717112 12788726 201 18270691874109917616 13122387 1 18337673010055655522 14081887 123 18129647643790679544 14114207 22 16524380243297832066 19026451 147 17409069740385057998 19930381 70 18263361546172880323 20764821 26 18044658834921071690 20905425 154 17835813262713930510 21315764 21 17169522195657344030 238 59 17258199199996326086 3298306 158 17829321385513817341 35225 105 18194969543460018662 463206 1 18336265759942971112 5309563 4 17257937520640238851 6287921 2 17342112398720318219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.96 7.1 4.75 2.15 2.71 0.99 -0.35 -1.13 1.6 -0.77 -0.32 -0.08 -0.95 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1218.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 4 146 161 167 157 126 207 18 52 132 181 63 134 105 184 137 1 107 162 141 51 155 31 172 210 53 74 187 133 178 135 92 28 173 151 159 24 3 70 2 200 103 120 148 6 37 15 140 115 19 179 124 139 25 185 101 50 106 119 5 99 121 183 49 164 7 143 208 163 199 211 8 41 201 100 20 198 174 197 205 194 118 27 136 9 152 48 69 123 16 182 43 196 54 209 153 104 127 45 83 212 195 71 191 36 66 170 114 11 81 91 190 177 39 84 60 154 94 44 169 93 98 102 64 156 13 204 213 59 77 125 206 95 80 192 42 129 33 110 38 188 30 82 202 131 171 160 10 138 14 32 111 175 96 193 89 12 23 85 150 67 186 78 56 147 189 86 108 76 79 65 97 116 176 165 55 203 26 122 29 75 130 22 68 149 88 72 90 34 180 87 117 21 128 144 57 112 166 73 46 168 113 35 40 62 17 109 158 145 47 142 61 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 -0.41 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.01 18 0.29 19 0.44 2 -0.65 20 -0.15 21 0.29 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.28 4 -0.57 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.24 6 -0.36 7 -0.85 8 -0.73 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 5 9 10 18 21 rings 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 7 11 12 13 14 15 rings 30 0 0 0 0 0 0 0 1 2