3913264 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 17 17 16 8 7 7 7 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 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 14 14 16 16 16 17 17 17 18 18 19 19 20 21 22 23 23 24 25 22 24 10 12 15 11 12 15 21 38 21 25 9 11 14 13 17 15 16 26 18 13 27 19 28 29 30 31 32 33 34 20 35 20 36 37 22 23 24 39 25 40 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 10 3 15 16 26 3 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 1.6936 5.14 -1.4663 1.4615 -2.1952 1.364 2.8696 -2.6636 -2.3883 0.0368 -2.5532 -1.9381 -2.0192 -3.0395 1.0343 0.5896 -2.477 -2.8268 -3.3072 -3.2007 2.2603 2.483 3.3816 4.0244 3.7364 -0.2307 -1.801 -3.1322 1.5029 0.8568 -0.1273 -3.4946 -2.2279 -1.7735 -2.7494 -3.5972 -3.4072 0.9219 3.5825 4.205 1.1579 2.9325 -3.2935 -2.6564 -0.8987 -1.1391 -0.3331 1.0396 0.2932 -3.1483 0.3951 -1.5839 -1.0402 2.3918 -2.2959 -4.5369 0.8841 1.137 3.1099 2.4814 -0.1515 0.9489 1.9167 1.7609 0.6285 -2.6761 -1.6328 2.9137 -4.4579 -5.0774 -5.143 1.2334 0.1534 1.7166 0.6679 4.1546 3.0341 -0.977 2.7932 0.4484 -2.6639 1.0803 0.1807 1.0479 -0.7641 -0.7462 0.8662 0.5889 1.7426 -0.8257 -0.661 0.3737 1.6397 0.6594 -0.0452 -1.1213 3.1148 -1.8068 -0.5026 -1.737 -0.3297 -1.1466 -0.7115 0.5115 1.256 -1.7769 2.5227 1.608 -1.722 -0.2058 -1.6858 3.3187 3.8926 3.2215 -2.7859 -0.4446 -2.6488 -1.6478 -1.3236 2.2188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003BB63000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.2768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17691740745048600119 10764073 3 10625677605960218583 11221954 11 18114747014702440623 11370993 70 18337377262755265132 11640471 11 17773301349534561999 12156800 1 16313508576166461095 12633257 1 16081368548792538116 12788726 201 17756993672360450326 128993 33 18192180189591777597 13009979 54 17465939772208652326 13134695 92 17548701781193428694 13965767 371 18114454553326435740 14142880 1 18196665196764965083 14468879 13 18187927236135774777 14856354 85 16298387981357136848 15295992 7 17754185176176398961 17974551 9 16951399919318882312 18981168 100 18267605544922647303 19930381 70 18266176133042355261 20567600 299 17762332518256661101 20600515 1 17479750750122963247 21475661 188 17245827040284778933 21860390 5 17765141774686639639 22749437 52 18336259072298842532 238 59 18122619457991331039 3117164 225 18265027242597058008 35225 105 18055615451175293614 3797600 57 16738093774482780196 469060 322 17902243530492696963 474 4 18049992308371967927 5252454 2 18195840442304727640 57527585 21 16772961457026634473 81228 2 17690583182817366366 9981440 41 18337938048124102377 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.26 7.73 4.82 2.26 7.9 4.34 -0.34 -8.57 -1.85 -1.01 1.21 -0.94 -1.06 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1052.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 1 44 74 57 33 52 42 14 9 48 7 70 35 20 71 45 76 53 6 18 65 17 31 63 19 25 72 75 5 32 21 55 59 41 36 43 15 40 47 8 39 29 12 66 28 38 67 24 51 26 56 54 27 34 64 69 46 22 30 50 61 73 37 49 23 58 16 11 62 2 60 10 68 3 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.29 11 0.31 12 0.41 13 -0.15 14 -0.15 15 0.57 17 0.14 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.43 22 0.18 23 -0.15 24 0.18 25 0.16 27 0.15 28 0.15 3 -0.33 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 5 -0.62 6 -0.55 7 -0.62 9 -0.14 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 8 1 16 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 6 5 8 9 11 12 13 rings 6 7 21 22 23 24 25 rings 6 8 11 14 18 19 20 rings 25 1 0 1 0 0 0 0 1 3