45035207 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 44 45 46 47 48 49 50 16 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 25 25 26 26 26 27 27 28 9 12 14 23 14 24 28 21 10 17 18 12 21 33 9 11 13 10 29 30 12 14 15 16 19 31 20 32 34 35 36 37 38 39 22 40 22 41 24 42 26 43 44 25 27 45 46 47 48 28 49 50 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 -0.1184 -1.1736 0.7164 -4.7341 -2.8792 3.5138 -2.1 1.5598 1.4964 2.6134 0.2657 -0.7376 2.8297 -0.007 3.4681 3.4201 2.9129 4.8029 4.6967 4.6487 -3.0879 5.2869 -1.554 -4.5007 -5.6856 -2.8578 -6.7129 -6.0825 3.1621 2.2385 3.0203 2.9358 -2.4405 1.9845 3.5858 2.6973 5.285 4.7034 5.4867 5.1933 5.1085 6.2434 -1.6796 -0.7712 -5.8003 -3.176 -2.7532 -3.6457 -7.7793 -6.432 2.071 -2.1372 -2.7749 -0.4251 2.576 2.4156 0.3514 0.1275 1.5013 2.5077 -0.4654 0.478 -0.5553 -1.8793 -0.8153 -0.9557 3.0502 3.0323 -1.4758 -1.616 1.3682 -1.8761 -3.5089 0.9121 1.6106 -3.5759 0.6405 -0.5818 2.2761 3.5318 -0.5133 -0.7609 -0.606 2.5494 2.9708 4.1123 2.5181 4.0937 2.9443 -1.6786 -1.9277 -2.3903 -3.9637 -4.0428 2.6844 -4.6125 -3.1007 -3.0338 0.8107 -1.6022 0.3725 -0.5319 0.6171 0.0978 0.2825 -0.6959 0.2318 0.2928 0.3716 0.4528 0.2321 0.2671 0.2789 0.1437 -0.9339 1.4775 -1.8685 -0.3853 -0.948 1.4634 0.2403 0.2506 -0.6858 0.1656 0.1522 -1.4522 0.071 0.0404 1.3771 0.5835 -1.8779 2.4314 0.1811 -2.1629 -2.7302 -1.7033 0.4538 -0.1307 -1.237 -1.8923 2.3966 0.2397 0.3028 -1.2354 0.1957 -1.5932 -2.4332 -0.9193 0.0388 -0.018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AF2EC700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267866258323049414 1100329 8 18412538821094432011 11488393 25 17485945033873233591 11756154 67 18124317095793539414 12166972 35 18341049610460079280 12403260 363 18337673014424891873 12616971 3 18272081700231300845 12788726 201 17632027394015934913 13140716 1 18339071683335701314 13540713 5 18265320888883623058 13862211 1 18338515222961891090 14117953 113 18341046299578331733 14790565 3 18412550911939235369 14955137 171 18339358544396430546 15849732 13 18339075995899565054 1601671 61 18119249450552299872 16090146 7 17988098715574952426 16112460 7 18270696345639663609 17844677 252 18261115128185390189 17980427 23 18056732499776985848 18681886 176 18339356375169057304 19591789 44 18411981334581867681 20028762 73 18202558458846876839 20554085 129 18129657655977508888 20691752 17 17531513391447778226 21033648 29 17843096157058765760 21267235 1 18339929225639118161 21709351 56 18262794065297733813 22149856 69 18272382983997828627 23558518 356 18190178086498079786 23559900 14 18202003231555428486 23576562 1 18262248805813172572 25147074 1 18264476455321124698 3004659 81 18410295787298474152 3178227 256 18336839593321973603 335352 9 18413106143403721007 338550 245 18410853278432715495 340366 18 18410855460333922990 3411729 13 18336542820247338904 350125 39 18409448055349097217 465052 167 18260553277226164691 484989 97 18264224628250782194 5104073 3 18411142442018312153 563151 97 17975697513336227540 59554788 170 18334293141377345164 59755656 215 18199467671478759199 7164475 11 18127118899737457415 7495541 125 17894636920009559184 9999458 23 18187647985651221966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.64 13.31 4.2 1.14 14.42 0.84 -0.2 -1.75 0.2 -1.78 -1.42 -1.16 0.15 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1159.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.5 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 1 5 11 12 15 7 3 9 10 17 6 14 13 16 8 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.45 11 -0.09 12 0.1 13 0.05 14 0.81 15 -0.15 16 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.43 20 -0.15 21 0.71 22 -0.15 23 0.28 24 0.05 25 -0.15 27 -0.15 28 -0.01 3 -0.57 31 0.15 32 0.15 33 0.37 4 -0.28 40 0.15 41 0.15 42 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 6 -0.81 7 -0.49 8 -0.05 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 1 8 9 11 12 rings 5 4 24 25 27 28 rings 6 13 15 16 19 20 22 rings 28 0 0 0 0 0 0 0 1 4