25162690 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 16 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 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 11 11 13 13 14 14 14 14 15 15 16 16 17 17 18 19 19 19 21 21 22 23 23 24 24 25 25 26 26 27 10 18 13 20 12 20 8 12 30 10 11 10 12 28 29 9 16 17 19 13 18 31 32 15 20 33 34 23 24 21 35 22 36 37 38 39 40 22 41 42 25 43 26 44 27 45 27 46 47 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 37 38 39 40 41 42 43 44 45 46 47 5.0348 1.7379 1.801 0.284 0.7687 2.8124 3.1727 -0.6042 -1.5703 3.5469 3.4659 1.8432 2.8104 -0.5063 -1.8872 -0.9866 -2.9186 4.6842 -1.19 0.5196 -2.3349 -3.3008 -2.3212 -2.7444 -3.6122 -4.0355 -4.4693 3.9335 3.1218 0.9885 2.4712 3.5223 -0.1871 -0.4989 -0.3054 -3.6847 5.3647 -0.5325 -0.6875 -2.067 -2.6343 -4.3507 -1.6639 -2.4178 -3.9591 -4.7032 -5.4758 0.2949 -3.0607 2.9421 -1.9272 2.2531 -0.3253 2.1091 2.4802 2.1909 0.6865 -1.5028 2.4895 -2.7999 -2.9152 -2.461 3.0006 2.4219 -1.3687 1.6329 -2.5617 3.2315 2.9422 -1.1966 -3.3 -0.7714 -2.8746 -1.6103 2.7834 2.3467 1.867 -2.7845 -3.6275 -2.4668 -4.0036 3.2508 2.2009 -2.14 2.3262 0.667 1.4648 3.6355 3.1208 -0.5338 -4.2865 0.203 -3.5278 -1.2806 0.6037 0.2834 1.4837 -1.1028 -0.5095 -0.5618 -0.3139 -0.252 -1.2158 -0.1558 -0.2545 0.3442 -0.6277 0.9753 0.6409 0.9845 -0.943 0.3779 -2.5486 -0.0836 1.2572 0.2936 1.0397 -0.0714 0.7264 -0.3846 0.0143 0.0994 -1.3842 -1.4235 -1.6701 -0.5369 1.9241 1.1119 1.7845 -1.6814 0.7095 -3.0835 -2.4319 -3.1836 2.22 0.5065 1.5963 -0.3898 1.0526 -0.9387 -0.2259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FF3C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.9644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263383489698502478 10864689 126 17690287005929679228 1100329 8 17905042552168660170 11513181 2 18201454578820681862 12422481 6 18047787873795539521 12539773 59 16837675086643127361 12633257 1 18199769006194245225 12788726 201 18266473177006164052 13122387 1 17544194878761976931 13140716 1 17978225286241634634 13402501 40 18336261335799192606 1361 2 17833834863803196065 14725015 67 18335687382123871547 14790565 3 16966331669482366292 150020 26 17396713450439720211 17093844 170 18265047127288426424 19930381 70 17907577278779282523 20764821 26 18265618680166602874 22113638 7 17620756523436005062 25265897 201 17341008780803745047 3014063 31 18338234972092836671 3027735 51 18410852187874869785 3052486 1 18262236621571338258 338550 245 18262248741483887101 437795 51 18116976816653960181 463206 1 18124594185059507920 469060 322 16950860093828240559 653340 110 18413102870949806520 7097593 13 15673518621656904653 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 8.55 5.83 1.33 4.9 0.17 -0.45 -2.91 0.77 -3.39 0.59 -0.55 0.83 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1122.699 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 3 83 49 37 12 63 38 43 45 68 61 23 5 47 17 18 41 11 66 25 85 87 55 60 32 50 9 14 44 77 51 59 86 78 21 8 20 53 6 74 26 39 72 27 69 28 16 22 30 71 57 67 54 2 56 64 13 52 42 76 48 34 82 7 31 58 15 80 70 79 29 40 65 35 46 75 24 84 4 19 36 73 81 10 62 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.2 11 0.05 12 0.57 13 0.46 14 0.2 15 -0.14 16 -0.15 17 -0.15 18 -0.11 19 0.14 2 -0.43 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.37 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.57 7 0.24 8 0.12 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 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 10 11 18 rings 6 15 23 24 25 26 27 rings 6 8 9 16 17 21 22 rings 27 0 0 0 0 0 0 0 1 5