471161 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 39 40 41 42 43 17 17 8 8 8 8 7 7 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 19 20 20 21 23 23 23 24 24 24 21 22 10 13 11 31 12 32 14 37 10 15 16 16 19 33 16 17 11 25 12 26 13 27 14 28 29 30 17 18 20 21 34 23 24 35 22 36 22 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 3 11 7 25 2 1 11 4 12 10 26 2 1 12 5 13 11 27 2 1 13 3 14 12 28 2 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 39 40 41 42 43 4.9677 5.9011 -2.0117 -0.6534 -2.5038 -4.8031 0.2143 -1.4778 0.8543 -0.6571 -0.6752 -1.9955 -2.8761 -4.0513 1.5785 -0.1678 1.9523 2.4872 -2.0029 3.309 3.8334 4.2391 -3.3639 -2.0974 -0.3162 0.1614 -1.8575 -3.2411 -4.7067 -3.7244 0.1967 -3.3723 -2.1742 2.1637 -1.3342 3.616 -5.1334 -3.7471 -4.1004 -3.2992 -1.1121 -2.5135 -2.7377 2.0784 -0.9032 0.6107 3.4656 3.1665 0.1761 -0.0353 -1.6608 -2.0973 1.0848 2.2059 1.9837 1.4401 0.6188 0.0272 -1.3277 -1.2698 1.0783 -2.9917 -1.5531 0.7784 -0.5133 -3.1216 -3.2405 1.4279 2.2047 1.2286 2.2483 1.2093 -0.2634 3.5322 2.9572 -0.9854 2.0765 -3.7377 -2.5603 0.9633 -4.1427 -2.4457 -2.8879 -3.1886 -4.2327 -2.4974 -0.3224 0.4698 -0.9361 -0.4117 1.5504 -0.7581 -0.4232 -0.2605 0.1239 -0.7824 0.2578 0.9713 -0.1419 0.3582 -0.27 -0.1763 0.0706 -0.3974 -0.0225 0.3013 -0.164 0.1791 -0.6933 1.4773 -1.7664 0.9624 1.7554 -0.7887 1.0057 0.9147 -0.8789 1.9336 -0.5427 -0.6716 -0.4699 0.5675 -1.2236 -0.5938 -0.2478 -1.7616 1.9527 1.6808 1.9659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007307900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.094 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18200890521371988597 10967382 1 18410011005180770670 1100329 8 18339083795518028585 11578080 2 17344895537206542587 11680986 33 18196925798053001761 12788726 201 18337101379857973459 13140716 1 18409166649355165770 13583140 156 16950564333494806656 14081887 123 18342730862169398371 14178342 30 18337373965064491834 14787075 74 18341887494339356021 14790565 3 18267871588399069465 15042514 8 18409168817907845034 15196674 1 18336825398655578326 15295992 7 17774993609894297456 15309172 13 18120378657288346849 16945 1 18265050232834475198 19591789 44 17760368790885332310 20510252 161 18339079423198999882 20775438 99 16544067497685096703 21029758 11 18123467455949605655 21236236 1 18338515347595167686 21267235 1 18410579444550854110 21731228 192 18123198895986695657 23402539 116 18271233954932545277 23557571 272 18269845362078452190 23558518 356 18126572210862242311 23559900 14 18412257368383633988 25147074 1 18187081793872997190 283562 15 18264770037837451834 350125 39 18409729578239951908 352729 6 18411704266088823486 392239 28 18197782300452399552 5104073 3 18335696191887487122 5486654 2 18411702045822716637 7471813 234 17840576321590511615 81228 2 18335428975448363563 9709674 26 18271528594132178958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.23 9.38 4.01 0.96 9.01 0.26 -0.22 0.43 -0.25 -3.68 -0.83 -0.64 -0.06 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 964.534 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 9 8 12 11 18 17 13 7 6 3 14 5 16 10 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.54 11 0.28 12 0.28 13 0.28 14 0.28 15 -0.15 16 0.27 17 0.23 18 -0.15 19 0.37 2 -0.18 20 -0.15 21 0.18 22 0.18 3 -0.56 31 0.4 32 0.4 33 0.4 34 0.15 36 0.15 37 0.4 4 -0.68 5 -0.68 6 -0.68 7 0.05 8 -0.85 9 -0.57 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 13 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 3 19 23 24 hydrophobe 4 7 8 9 16 cation 5 3 10 11 12 13 rings 5 7 9 15 16 17 rings 6 15 17 18 20 21 22 rings 24 4 4 0 0 0 0 0 1 2