4414990 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 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 12 13 13 13 15 16 16 16 17 18 18 19 19 19 20 20 21 10 11 14 16 14 17 21 15 11 15 30 8 9 10 11 14 12 22 23 13 24 25 26 27 28 29 17 19 31 32 18 20 33 34 35 36 21 37 38 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 1.0692 0.3365 2.3616 -3.2465 -1.6625 -0.7532 2.9056 1.6696 4.2338 2.7241 0.5908 4.8559 3.7411 1.5236 -1.7827 0.0737 -3.1622 -4.3312 -1.2743 -5.2915 -4.5814 4.168 4.925 5.0143 5.8262 4.2185 4.5292 4.2057 3.3219 -1.0217 0.8571 0.0686 -4.5157 -1.506 -2.0645 -1.2907 -6.3667 -4.8621 2.2829 -2.0876 -2.3783 -0.4915 2.5771 0.4154 0.4876 -0.2052 -0.1748 1.8469 0.651 -0.2959 2.9079 -1.631 1.3688 -3.4916 0.8265 1.4683 -3.7851 0.441 -0.7321 -1.1684 0.386 0.6904 -0.7986 -0.8712 2.8174 2.8276 3.9158 -0.5569 -4.0446 -3.7879 2.5265 -4.8525 -3.2259 -3.4707 0.5426 -1.7669 -0.242 -0.3805 0.6745 0.2768 -0.1699 0.0676 -0.1712 -0.0207 -0.1869 -0.3015 -0.0415 1.2031 -0.4777 0.1362 -0.0009 -0.2838 0.1194 0.093 -0.907 0.2527 0.3604 -0.6448 -0.8288 1.6519 1.1393 1.8817 0.277 -1.4662 -0.3885 0.1982 -0.8134 0.7708 -0.0227 -0.8538 -0.3956 -1.9558 0.2854 0.4926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00435E0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410578375246435123 10967382 1 18410576192775229813 1100329 8 18339074990824262530 11578080 2 17057238054242410922 12788726 201 17689151640352856906 12839892 36 18265601109534717866 13140716 1 18265326390873626146 13583140 156 16951660589516130156 13836976 161 18409169904534188013 138480 1 17834962971017357871 14178342 30 18052816949333174304 14790565 3 18338526325516141796 14863182 85 18337403629812677094 15196674 1 18336830887386503089 17138139 8 17628605808936592919 18681886 176 18410570682854740640 19591789 44 18339081600288437471 200 152 18342457028346208473 20028762 73 18272928349269255519 20261772 1 18267311000402945363 20645477 70 18335700486701795061 21197605 99 18264783236699584531 21267235 1 18337401469269956089 221490 88 18335149656523675475 23558518 356 17902229241431622154 23559900 14 18193833752254211329 25147074 1 18044084882042289276 2748010 2 17904752285899822700 3060560 45 18410579444387343542 335352 9 18410576193313371870 33824 294 18408606967571410201 350125 39 18408886226672440012 465052 167 17967817128604886008 474229 33 18410573980972684354 5104073 3 18336270114987179249 5486654 2 18340214110166344701 58051976 378 18341331098157881789 6438718 38 17701540838321786455 7164475 11 18053379087727726086 7364860 26 18338520720583138309 8272917 22 18269282270538575533 9709674 26 18264214621472692147 9999458 23 18187086165743509748 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 9.42 3.91 0.78 5.39 3.23 0.05 -3.31 1.78 -0.54 -0.99 -0.37 0.19 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.633 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 9 10 38 5 26 39 13 32 23 47 19 30 20 45 33 48 21 25 11 6 35 51 40 50 36 17 12 18 3 16 41 4 28 14 34 43 46 31 8 15 42 37 2 27 49 24 7 44 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.1 13 0.18 14 0.81 15 0.71 16 0.28 17 0.05 18 -0.15 2 -0.43 20 -0.15 21 -0.01 3 -0.57 30 0.37 33 0.15 37 0.15 38 0.15 4 -0.28 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 12 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 10 11 rings 5 4 17 18 20 21 rings 21 0 0 0 0 0 0 0 1 4