68199001 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 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 17 18 19 19 19 13 14 11 18 12 27 15 29 16 18 13 16 17 16 20 17 20 20 33 34 12 13 21 14 22 23 15 24 25 26 28 19 30 31 32 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 12 13 21 3 1 12 3 11 14 22 3 1 13 1 7 11 23 1 1 14 1 12 15 24 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 -1.1123 -1.2156 -3.5767 -3.7321 2.0374 0.4643 0.8654 3.2424 2.1019 4.4567 -1.2991 -2.6817 -0.4338 -2.4132 -2.3956 2.0501 0.9805 -0.2859 -0.31 3.2574 -1.0998 -3.0857 -0.3381 -3.1477 -1.9258 -1.8657 -3.6051 0.0502 -3.6914 -1.2959 0.4343 -0.0618 4.4924 5.3389 -1.2718 2.0839 0.3222 -2.5881 0.6838 2.1803 -0.3701 -0.3314 -1.4269 -1.3739 0.6789 0.1773 -0.0517 -1.2712 -2.2568 0.032 -1.0957 2.7147 4.1878 -1.0232 0.4159 0.7317 0.5318 -1.6025 -1.8444 -3.1749 1.2663 -1.4054 -3.2256 4.5934 4.6862 4.3726 -1.91 -1.1062 1.3501 0.1596 -0.7337 -0.7705 2.1709 -1.4233 0.4913 0.5342 -1.214 -1.1471 -0.0008 0.3497 1.0124 0.7337 -0.4296 1.1265 -0.6734 -0.6178 -0.3428 -0.5754 -1.0464 1.2059 1.935 1.4769 -1.3239 -0.1548 -0.9653 -1.1495 -1.5037 -0.583 -0.9705 0.7053 -2.0072 -0.7244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0410A25900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17476375902318885008 11640471 11 16807016420388692932 13681431 1 18191026909332064157 14181834 199 17828188128095348661 14817 1 15729598383440211960 15163728 17 15649305730804210709 16945 1 18339354150375744401 17134986 127 16964077095040153812 17357779 13 18271512139674260789 19868273 325 18335138712984019331 200 152 16271920485159681951 20600515 1 17823402950554587880 20645477 70 17832133202203414759 20711985 344 18262237694701102736 20871999 31 18333732425107260167 20905425 154 17971759027740200493 21524375 3 17323235918285236537 22112679 90 18192740944912245685 23402539 116 18333448733858833254 23419403 2 17249439253276638500 23557571 272 18338225046507792472 23559900 14 18340482275677390114 2748010 2 18339633546614728971 3286 77 17489864934253252282 46194498 28 17762017298539701367 465052 167 13973097948553506197 6442390 28 17764311643777375257 7364860 26 17977950407939142641 81228 2 18262520273526924745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.45 5.63 3.48 1.37 2.25 4.08 0.37 -4.52 -1.3 -1.77 -1.27 0.69 -0.06 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 749.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 30 24 32 21 18 14 20 7 26 12 23 11 15 1 19 9 22 31 5 4 25 13 33 28 10 3 27 6 16 29 8 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 -0.85 11 0.28 12 0.28 13 0.58 14 0.28 15 0.28 16 0.84 17 0.45 18 0.66 19 0.06 2 -0.43 20 0.71 27 0.4 28 0.06 29 0.4 3 -0.68 33 0.4 34 0.4 4 -0.68 5 -0.57 6 -0.57 7 -0.42 8 -0.66 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 10 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 11 12 13 14 rings 6 7 8 9 16 17 20 rings 20 4 2 2 0 0 0 0 1 3