2682 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 8 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 16 51 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 10.0552 0.0337 -1.2301 1.3286 -2.5251 2.5933 -3.8256 3.8517 -5.114 5.1188 -6.4176 6.3759 -7.6724 7.6443 -8.9397 8.9118 -10.1889 0.0279 0.0178 -1.2407 -1.2022 1.3666 1.3073 -2.554 -2.4949 2.6312 2.5554 -3.8795 -3.7808 3.8189 3.8776 -5.0754 -5.1364 5.1604 5.0849 -6.4224 -6.4398 6.4026 6.345 -7.7014 -7.6291 7.6709 7.6341 -9.0004 -8.903 8.9295 8.9724 -10.1741 -10.2733 -11.0828 10.8359 -0.4067 -0.38 0.4825 0.4372 -0.3373 -0.4239 0.4694 0.4435 -0.355 -0.4135 0.4492 0.451 -0.4264 -0.4067 0.4235 0.4353 -0.442 -0.9852 -1.0812 1.1557 1.117 1.1075 1.0757 -0.9694 -1.0208 -1.0498 -1.0992 1.1202 1.1341 1.0527 1.1352 -0.9775 -1.0471 -1.0053 -1.1215 1.1009 1.1061 1.171 1.0283 -1.0316 -1.1216 -1.0105 -1.124 1.1041 1.0425 1.0195 1.1218 -1.1104 -1.0531 0.1857 0.1705 -0.1201 0.1929 0.1477 0.1355 0.132 0.1026 0.061 0.0222 -0.0228 0.0221 -0.0314 -0.0915 -0.0347 -0.0616 -0.1357 -0.1404 -0.1779 1.1077 -0.6507 1.0134 -0.7466 1.0031 -0.7566 1.0285 -0.7262 1.0023 -0.7607 0.9428 -0.8108 -0.8893 0.873 -0.9255 0.8285 0.9447 -0.815 -0.9138 0.8469 0.7354 -1.0234 0.8793 -0.8818 0.8542 -0.8918 0.7216 -1.0397 -1.0661 0.7103 -1.0446 0.7263 -0.2484 -0.1721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000A7A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.3052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14123256 10 18410855455843757021 14251764 46 18410573985151464135 14251920 1 18411138030326840179 15510794 2 18409735057848744443 232437 2 18343864424846737159 23521765 1 18341895190345685353 23581129 1 18409448089539575815 246663 6 16415481557844792833 33684 2 18410855460128161795 4325135 7 18410856559645084068 67123 10 18410573993741385733 8209 1 18410575088958052712 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 343.98 38.44 0.79 0.62 1.31 0.01 0 -1.95 3.47 0.05 0 0.06 0 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 612.481 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 42 48 30 20 17 19 14 6 40 49 13 41 37 28 23 32 31 45 10 33 8 7 50 5 38 12 35 47 15 11 3 22 36 34 18 43 2 52 46 29 24 21 25 51 39 26 44 9 16 27 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 16 0.28 51 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 1 17 hydrophobe 17 0 0 0 0 0 0 0 1 1