68134 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 16 16 8 8 8 8 7 7 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 8 9 9 9 10 10 10 11 11 12 12 13 13 11 13 12 13 14 28 15 29 14 15 9 24 25 10 26 27 11 14 16 12 15 17 18 19 20 21 22 23 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 11 14 16 1 1 10 8 12 15 17 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 1.4554 -1.4629 4.8775 -4.8763 4.6231 -4.6224 5.0392 -5.0378 4.0885 -4.0871 2.6784 -2.6772 0.0006 4.561 -4.56 4.1101 -4.1091 2.3724 2.6544 -2.3736 -2.6559 -0.1742 0.1781 5.9554 4.7522 -5.9539 -4.7507 5.1636 -5.1626 0.4613 0.4519 1.8014 1.8018 0.0959 0.0973 -1.4112 -1.4114 -0.3108 -0.3109 -0.8651 -0.8653 -0.5814 0.5229 0.5236 0.3062 0.3054 -1.4581 -1.5155 -1.4604 -1.517 -1.2096 -1.2105 -1.0362 -1.9917 -1.0366 -1.9923 2.3192 2.3201 -0.2938 0.295 0.0945 -0.0932 1.5685 -1.5684 -0.9257 0.925 -0.7549 0.7546 -0.543 0.5419 -0.0009 0.4214 -0.4211 -1.6615 1.6618 -1.4122 0.3393 1.4104 -0.3395 -0.8786 0.8756 -1.1696 -1.7129 1.1692 1.712 0.8772 -0.8754 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010A2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.69 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.938 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11287383 113 18410295838853548834 14123238 8 16128657452770097740 14251718 22 13110958751714730938 14528608 73 16271923848303431376 15375358 24 18410858758679207182 17834072 14 18410858758668748617 17834072 33 16343698846035208534 17844677 252 18411709780705492593 19489759 90 17748826328306598091 20281389 69 17095238095311274557 20621476 66 18200037227566966897 20645477 70 18060148613437446814 220451 1 17095529469559588507 23402539 116 17846498106449242213 23559900 14 18409455778259230822 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.95 14.95 1.37 1.11 0.03 0.25 0 1.02 0 0 0 0 -0.11 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 512.512 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 93 7 3 52 4 57 12 68 13 72 82 41 8 66 38 25 88 19 74 36 85 11 62 77 43 26 30 27 95 56 50 39 87 14 5 17 24 81 60 37 44 10 49 35 80 79 18 78 92 29 91 33 98 61 20 58 42 90 15 54 6 48 55 70 84 34 16 63 96 22 32 65 94 21 46 40 59 23 45 67 69 2 76 31 83 71 53 9 89 73 97 75 86 47 64 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.46 10 0.33 11 0.23 12 0.23 13 0.46 14 0.66 15 0.66 2 -0.46 24 0.36 25 0.36 26 0.36 27 0.36 28 0.5 29 0.5 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 -0.99 8 -0.99 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 3 5 14 anion 3 4 6 15 anion 5 1 2 11 12 13 hydrophobe 15 2 2 0 0 0 0 0 1 1