16685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 15 15 16 16 8 10 14 17 6 7 8 9 12 13 11 10 18 14 14 19 15 20 16 21 17 22 17 23 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 2 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 -2.0032 -2.3294 -4.5613 5.1315 0.2957 -1.0939 1.6653 -2.0605 -1.1973 -2.2594 -3.1227 1.8084 2.594 -3.2222 2.8802 3.6659 3.809 -0.4581 -3.8742 1.1008 2.4981 2.98 4.3817 -3.0994 2.9568 1.5701 1.454 -1.7273 -0.8297 -0.8264 -1.4254 0.5274 1.2837 -0.6692 -0.7391 -0.2084 0.6855 -0.0337 0.4969 0.5842 1.0043 -1.1353 -1.2177 -0.265 0.0249 0.9736 0.6525 -0.8475 1.0385 1.1953 -1.2733 -0.5977 -0.5742 0.2173 -0.9133 -0.4177 0.7129 0.8105 -1.4118 0.3953 1.3577 -0.8647 0.5201 -1.5546 1.3472 1.4829 -2.4933 2.4385 -1.5294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000412D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.2171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18131349683052618465 11132069 177 18410301310910896293 11265709 11 17977105979199846731 11796584 16 7924542599892156976 12173636 292 18335417911907586245 12251169 10 18113057133870684356 12633257 1 18260829319085206344 13583140 156 16443067205622879981 13764800 53 18271812323597155675 13965767 371 17318730158258103132 14178342 30 18260268576950898218 14341114 328 17895202146480367428 14787075 74 16453223656210610390 18186145 218 17060068068418277926 18219364 16 17346320461400358666 19050596 39 17603868935561390376 19862831 5 13901902310795018262 200 152 15719660065234941122 20510252 161 18338524028124837057 20645477 56 18411986836123588068 20645477 70 16702032954667549686 20871999 31 9583528624248395802 21524375 3 18198341758650065423 21618674 25 18202004283479472543 21650355 55 18189052173843270827 231179 274 17489870462271761986 23175994 123 17413327779615446766 23402539 116 18339356474702715935 23402655 69 15482675667217283584 23403322 49 11097844186293852080 23419403 2 17613133575546478271 23557571 272 18269574864689938462 23559900 14 18266195958031009198 25 1 16845577526120457542 27216 239 18129656525287123379 3286 77 13623540051502583285 4072396 5 17458635446093315201 58807428 26 18189065217949008563 633830 44 17274263837919414677 7097593 13 17822843187572434162 7808743 9 18336837467345180460 81228 2 18338237180176012463 90316 7 17967250892859331341 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 361.18 8.78 2.68 1.42 5.53 0.26 0.05 -5.26 -3.49 -2.79 0.02 0.68 -0.06 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 722.246 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 3 2 7 4 9 8 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.18 4 -0.18 5 -0.2 6 0.1 7 0.1 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 6 6 8 9 10 11 14 rings 6 7 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 1