56848781 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 51 52 53 54 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 20 20 21 22 22 23 23 24 5 39 6 40 17 54 17 6 7 25 9 26 8 27 28 29 30 31 14 32 11 12 33 34 13 35 36 17 37 38 15 41 18 42 16 43 19 44 45 22 46 21 47 21 23 48 49 50 24 51 24 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 7 6 25 2 1 6 2 5 9 26 1 1 9 6 32 14 42 18 2 1 13 11 41 15 16 43 1 1 18 14 46 22 51 24 2 1 19 16 47 21 20 50 1 1 23 20 52 24 22 53 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 51 52 53 54 -5.6581 -4.8774 0.1912 1.8626 -5.9493 -4.6381 -6.9609 -8.2541 -3.6322 3.8074 3.8208 2.4046 5.1986 -2.4149 5.7983 5.1666 1.4978 -1.429 5.05 2.5033 3.8844 -0.1968 2.0212 0.804 -6.3972 -4.2174 -6.5244 -7.1982 -8.706 -8.0863 -8.9748 -3.924 4.4043 4.2947 3.1685 3.3679 2.4745 1.9367 -6.4287 -5.3445 5.7397 -2.127 6.808 5.8452 4.2308 -1.7347 5.9685 1.824 2.447 3.9304 0.0815 2.6953 0.5398 -0.4028 1.4469 -1.8493 -2.4034 -1.1047 0.1866 -0.602 -0.5717 0.2071 0.1579 -2.7612 -1.75 -3.2314 -1.3113 0.4854 -0.2143 0.7098 -2.1216 1.198 2.1032 2.2572 2.7549 1.555 2.5927 2.2662 0.3756 -0.8242 -0.7712 -1.5389 0.4791 1.1211 -0.4044 0.4287 -3.6389 -2.3147 -0.9008 -2.2252 -3.9764 -3.7097 2.0243 -1.671 -1.9368 0.2063 0.0148 0.7604 0.3383 1.4636 2.6146 2.709 1.1774 3.7717 1.2754 3.1266 2.5483 -1.6977 -0.8523 0.573 0.6488 1.465 -0.2481 -0.0746 -1.1195 -1.3257 0.7481 0.0085 -1.1459 0.4057 -1.5432 0.2892 -1.0579 -0.0584 0.8917 1.0721 -0.6064 -0.4071 -0.7489 0.6736 0.9755 1.4369 0.7362 -1.0629 -2.1057 -0.6623 -0.3666 -1.9034 -1.8783 1.7605 -0.2697 0.8848 -0.9348 -2.0267 1.2056 -0.4629 -0.7198 1.4073 -2.248 -0.7213 -1.3905 0.804 0.3601 2.0835 -0.8851 -1.1426 -0.5693 -1.1363 -0.3409 1.6412 2.4529 0.982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0363718D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.1465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10448021 39 18341611460701347398 10693767 8 18130785655041138246 11204353 107 18337115682363417267 11973864 48 18041001804789970963 12661589 4 16270502244557198159 12838862 33 18410288156191453232 12838863 1 18338230463364152370 13533116 47 18131637802750080328 14681490 219 18412265008439954817 14931854 50 18338537269862088436 15119646 104 18202009811065680225 15183329 4 18260265244167078825 17492 54 18115041740212448266 19026451 147 18264483993321487106 20028762 73 18201164252739241462 21279426 13 18337962293140719402 21304303 94 18413107294781627122 21315764 119 18333450967463523021 23559900 14 18335136527531565441 25147074 1 18059303067747678273 27425 322 16662054857873974780 437795 51 18336267920395728407 484989 97 18192450747469101266 5283384 97 18343304755958095380 5951187 136 14346089611349527158 59682541 52 18409438177530692301 59755656 215 18334011696443909885 6669772 16 17843675806351734512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 18.66 3.69 1.38 34.8 0.75 -0.06 1.37 -11.16 -5.88 0.65 -0.07 -0.02 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.9 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 27 83 23 3 45 36 47 69 20 53 61 51 37 42 50 57 58 29 82 39 71 26 46 21 54 48 10 16 81 40 12 70 7 44 34 24 32 78 11 18 31 35 9 22 41 59 77 13 73 28 19 2 60 25 68 4 63 33 56 66 30 79 49 6 8 14 75 38 17 55 67 15 43 72 74 62 80 76 5 65 52 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.14 12 0.06 13 -0.29 14 -0.15 15 -0.29 16 0.28 17 0.66 18 -0.15 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 -0.15 23 -0.29 24 -0.15 3 -0.65 32 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 0.42 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 17 anion 4 10 11 12 13 hydrophobe 24 2 2 0 5 5 0 0 1 1