60927606 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 16 8 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 18 19 19 20 20 6 18 8 5 8 21 13 32 33 6 9 11 8 10 12 14 22 13 23 15 24 16 25 17 15 26 27 17 28 29 19 30 31 20 34 35 36 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 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 2.1249 -0.5697 0.3225 -3.7922 1.719 2.6398 -2.0651 -0.7194 2.1659 -2.2823 4.0072 -3.1385 -3.5728 3.5335 4.4542 -4.429 -4.6462 2.0582 1.638 0.5518 0.0856 1.5298 -1.4762 4.7424 -2.9906 3.8832 5.5189 -5.2646 -5.6564 1.369 3.0513 -4.7275 -3.0144 2.2706 -0.1087 0.3069 -1.6536 2.6907 0.6934 -2.2589 0.9242 -0.0482 1.0191 1.5499 2.1623 -0.3576 0.2175 1.8868 -0.8668 2.4278 1.4556 1.3776 0.0009 -2.6111 -4.017 -4.5925 -0.2101 2.9747 -1.0599 -0.5257 2.9623 3.3918 1.6628 2.053 -0.3835 -2.1217 -2.6204 -2.6285 -2.8889 -4.6132 -4.0515 -5.6226 1.1136 -0.6722 0.177 -0.0242 0.1212 0.5119 -0.0548 -0.2056 -0.3408 -0.1116 0.4409 0.1476 0.034 -0.4121 -0.021 0.2929 0.2364 -0.4252 -0.1397 -0.6681 0.5772 -0.6569 -0.3072 0.7402 0.2005 -0.7702 -0.0762 0.4515 0.3514 -1.1218 -0.8863 0.0826 -0.1691 0.5139 -1.3367 -0.4335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A1AE7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18337391638285072427 11578080 2 16734941229885422270 12107183 9 17550114658489199289 12553582 1 17834392315802865278 12788726 201 15739951879144768500 12839892 36 18338499894634893090 13533116 47 18129655289154180681 138480 1 17979074886196258814 14178342 30 18123739873404681472 14790565 3 18338240491369126284 14863182 85 18335149678420479244 15196674 1 18335982055561462672 15422964 175 17834946478474381214 17138139 8 17484208084578893311 1813 80 17095815330178229365 18681886 176 18335699503297462856 19591789 44 18339360876563756414 19930381 70 18122062001444123171 20645477 70 18334851684720089929 21267235 1 18335147513419715561 21421861 104 18189335658553199920 21673915 165 18410854407861187299 2255824 54 18334861640686858460 23559900 14 18267579100708629528 314173 41 17908430151504163710 3421961 26 18123749747260116506 4280585 95 17833831569600553662 5104073 3 18408601491451633664 6433294 58 18195248819192427551 6438718 38 17484805158015793406 7097593 13 18196655090353476513 7364860 26 18338517422391055392 8272917 22 18338802216908071897 9709674 26 18334580105374500819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.61 8.88 4.73 0.79 5.63 6.45 0.07 -2.92 0.84 -3.02 -1.24 -0.28 0.16 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 830.537 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 72 68 64 56 15 69 51 49 30 45 2 14 67 73 63 41 28 48 50 10 13 33 11 17 46 44 76 71 19 79 31 78 55 70 20 37 26 3 32 61 65 18 38 24 7 16 77 60 25 21 53 74 66 6 58 75 22 47 42 36 62 12 9 39 40 54 59 52 43 4 57 34 5 8 29 35 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.37 19 -0.29 2 -0.57 20 -0.3 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 4 -0.9 5 0.12 6 0.1 7 0.09 8 0.54 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 20 hydrophobe 1 3 donor 1 4 cation 1 4 donor 6 5 6 9 11 14 15 rings 6 7 10 12 13 16 17 rings 20 0 0 0 0 0 0 0 1 2