3034012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 15 16 8 9 14 5 11 15 16 15 16 8 9 10 11 12 13 17 18 14 19 14 20 21 22 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 8 1 7 11 4 18 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 0.746 -1.1204 -5.5552 2.7427 3.3767 4.8187 -1.1096 0.3295 -1.8531 -1.7408 1.3418 -3.228 -3.1154 -3.8591 3.5834 4.643 -1.1779 1.039 -3.8104 -3.5939 3.2818 5.4636 -0.1711 -2.5845 0.4394 0.1623 -0.0127 0.2324 0.1219 0.075 -1.0219 1.3634 0.1964 -0.9239 1.4613 0.3176 0.3074 0.037 2.2664 0.3503 -1.8144 2.4352 0.4608 -0.072 -2.1132 0.1989 0.4952 0.3079 -0.8458 0.9129 -0.1986 -0.4298 0.0929 -0.2754 0.4547 0.3072 -0.061 0.2303 1.3508 -0.4271 -0.5008 1.4916 0.5346 -0.1239 2.3785 -1.1205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4B9C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.5442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 23.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18343303677995065973 12119455 92 17203607086024590439 12236239 1 17385727997447803613 12251169 10 18334011704928167588 12500047 106 18412541024671091502 13214271 11 17632574968323552421 13533116 47 18059296444280515558 13551218 46 17968367940738610154 13581323 91 18260550021756751749 15042514 8 18263087768204825507 15219456 202 17917436380116771383 15375358 24 17989208152839915846 15375462 189 17312813884068220128 15375462 478 16877948217793983949 17804303 29 18410294756695967465 1813 80 16298672677163973110 18186145 218 15554446314685467740 19862831 5 13110959816576495821 200 152 15068337917198359781 20279233 1 17917997187224409606 20510252 161 18270400482211729225 20645477 56 18412543223382954864 20645477 70 16702311105307742878 22224240 67 18412831283652222267 22854114 59 17346599681307943277 22926399 37 14836404744038834419 2297311 6 18339372893787422188 23175994 123 17346604083665486872 23402539 116 18342731932233485333 23419403 2 13540184013644150967 23557571 272 18270412589587419149 23559900 14 18342188739077151254 351380 180 17917989481831599521 366044 4 18410575080975046059 43471831 8 18260828138328110635 474 4 14979956995162169744 5104073 3 18262804097950934649 69090 78 17917708011429535127 77492 1 17458070386356013742 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 319.94 10 1.49 1.19 2.64 0.94 0.46 -2.15 -2.73 -1.4 -0.07 1.01 -0.02 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 659.557 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 10 7 2 3 6 5 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.14 10 -0.15 11 -0.18 12 -0.15 13 -0.15 14 0.18 15 0.04 16 0.37 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 0.6 5 -0.71 6 -0.57 7 0.03 8 0.11 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 3 4 6 15 cation 3 5 6 16 cation 5 4 5 6 15 16 rings 6 7 9 10 12 13 14 rings 16 0 0 0 1 1 0 0 1 1