228398 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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 11 12 12 12 9 10 26 10 9 11 18 7 19 20 7 8 13 14 10 15 9 16 17 12 21 22 23 24 25 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 10 15 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 -1.9707 2.5359 3.2871 -2.5226 3.0706 0.7617 2.1973 -0.2184 -1.6497 2.7421 -3.942 -4.2914 0.727 0.4251 2.2604 -0.1863 0.0459 -2.1607 2.7511 2.9912 -4.2039 -4.4639 -4.1168 -3.8499 -5.3752 2.8779 -1.218 1.8111 0.5178 0.937 -1.6916 -0.8895 -0.5466 0.2589 -0.116 0.6157 0.848 -0.5269 -1.1551 -1.7766 -0.3043 0.5569 1.1296 1.8142 -2.4955 -1.9661 1.6307 1.0497 -1.3315 -0.7351 -0.5452 2.5591 0.3552 -0.3926 1.3117 -0.3131 -0.3219 -0.1776 -0.5909 -0.4263 -0.0811 0.2194 -0.0595 0.477 0.8879 -0.7303 -1.6572 -1.481 0.184 -0.6759 -0.8615 0.6571 0.6585 -0.9997 -0.2451 1.4572 0.6533 0.142 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00037C2E0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.9812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409448068376294157 12162725 195 18131073684311911649 12251169 10 18187076282607069016 12932764 1 17704070724224158109 13296908 3 18409172099558043999 14325111 11 18410295800546957255 15775835 57 17346309431939887276 18186145 218 18341337678205943749 190213 19 18408885122865266717 20528008 55 18411418414872474615 20645477 70 18201718401629303711 3248919 1 18335695078668095542 449060 50 18410576222898257069 449060 62 18272939344585460020 522135 26 9367350335917648413 69090 78 18413103970588125439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 219.38 7.76 1.42 0.8 4.42 0.03 -0.13 0.58 -1.16 -0.8 0.1 -0.38 0.05 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 417.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 13 32 5 45 40 39 14 48 51 34 46 58 54 55 29 37 38 59 20 28 56 35 15 7 42 50 62 33 23 24 16 27 2 1 52 9 53 43 3 21 49 57 11 22 6 44 19 47 61 10 12 30 31 63 8 18 60 17 25 26 4 41 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.66 11 0.3 18 0.37 19 0.36 2 -0.65 20 0.36 26 0.5 3 -0.57 4 -0.73 5 -0.99 7 0.33 8 0.06 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 10 anion 12 1 0 1 0 0 0 0 1 2