65110 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 15 8 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 5 6 7 8 16 17 14 29 15 30 18 34 35 22 16 19 20 20 21 19 32 33 22 36 37 15 16 23 17 24 25 18 26 27 28 21 31 22 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 14 3 16 15 23 2 1 15 4 14 17 24 1 1 16 2 10 14 25 1 1 17 2 15 18 26 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 4.8194 0.4945 -0.3457 1.5243 3.8352 4.8583 3.9174 6.1595 -5.7169 -1.5545 -2.5655 -3.3387 -5.2793 0.2953 1.633 -0.4724 1.8209 2.5503 -2.8745 -1.4198 -3.4766 -4.8643 0.4205 2.4329 -0.9035 2.3464 2.6417 1.9918 -0.407 2.3851 -0.4717 -2.7462 -4.3202 5.4546 4.3266 -4.6309 -6.2522 1.2016 -0.6039 -2.4369 -3.2254 0.0024 2.1845 2.0173 0.7596 0.1604 -0.1597 1.8159 -1.6899 2.3953 -1.4394 -1.8863 -1.1251 -0.9487 0.336 -0.4277 1.2022 0.8056 1.0624 -0.5447 -1.869 -2.0213 -1.4503 0.9741 0.9031 -3.2415 -3.4662 1.6924 -2.5106 -1.8818 2.9632 2.7534 3.1666 2.6325 -0.3365 1.4523 -1.5234 0.2839 0.1276 0.947 -1.4024 -0.8472 -0.3824 0.3411 0.1919 -0.0067 -0.2868 -0.7548 -0.1989 0.5202 0.9897 0.6226 0.0982 0.3886 0.0107 -0.2346 -1.3755 -0.944 0.98 1.8104 1.5082 -0.1294 -0.981 0.6671 0.5627 0.0598 -0.1826 0.9304 -1.9053 -0.1643 -0.45 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE5600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.9866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18342177773550896920 10670039 82 18339369574157984580 10759866 29 18340763754400740627 11796584 16 10591770861117633017 12173636 292 18193837270265164350 12633257 1 16081370799534548020 12788726 201 17247810967451952530 12824470 246 10519718769233231910 14341114 328 17458059387182424880 14528608 73 18342171167975565573 15183329 4 18341343202235435182 15961568 22 18113901516031316973 17980427 23 17168716343955201823 193927 3 10663819723534618396 19784866 140 15698002907445765691 21524375 3 18408605877097954162 21637258 2 12391509750466318964 22620623 9 16915929867427934007 23227448 37 18187648050075627677 23559900 14 18126276446498092043 2838139 119 18410568492168348308 3472631 163 18187080603766396101 351380 3 10303816475580936492 4325135 7 18333450967647690895 474 4 17967819353208125256 5104073 3 18188776029300478225 67856867 119 18336818689521315658 81539 233 18409166584767515746 8863177 126 11527078197240257949 9981440 41 18261394480978570714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.72 11.84 2.72 1.03 1.35 0.82 0.07 -9.7 2.23 0.68 0.39 0.75 0.1 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 806.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 36 26 22 60 38 63 41 52 8 24 32 42 18 50 29 53 43 56 35 19 11 48 64 21 58 65 39 59 14 40 2 44 55 33 16 6 23 51 62 49 25 61 45 15 1 57 47 46 12 31 34 7 5 17 13 37 20 28 3 30 9 10 54 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.51 10 0.05 11 -0.57 12 -0.88 13 -0.8 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 -0.07 2 -0.56 20 0.04 21 0.14 22 0.72 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 34 0.5 35 0.5 36 0.37 37 0.37 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 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 16 1 12 cation 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 20 cation 4 1 6 7 8 anion 5 10 11 19 20 21 rings 5 2 14 15 16 17 rings 22 4 4 0 0 0 0 0 1 5