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-2.8896 -1.6324 -2.4875 0.6249 -1.696 -3.177 1.556 0.3158 -0.3341 -1.7465 -1.9974 1.2071 2.0936 -1.62 3.4287 3.102 4.1367 3.5515 2.531 4.609 3.7161 4.47 0.5391 1.1266 2.2457 0.4361 2.4377 -0.9976 -1.3038 -3.4387 -1.8324 -0.5948 -2.2659 -2.7138 -1.1807 0.5986 -2.7472 -2.8377 -1.6884 3.2052 2.7304 1.5805 -1.4317 -0.8408 1.9235 0.0492 0.1462 -0.2524 0.4288 0.8879 0.0279 -0.1228 -0.7601 -0.0261 -0.2758 0.8407 -0.3538 -0.1821 0.8822 0.0635 0.5761 -0.6141 2.2489 -0.1153 -1.502 1.459 -0.5474 0.4311 1.2183 -0.788 -1.9356 0.0948 0.1549 1.8596 -2.2118 -1.9888 2.162 -1.1665 1.2714 0.7777 1.9434 -1.1125 0.6593 -1.7073 -0.6195 -0.4111 -1.5988 0.1959 2.4893 2.3028 3.0549 0.0778 -1.1829 0.0631 -1.376 -2.3081 -1.8431 2.3236 -1.2452 -2.766 -0.093 0.9562 2.0533 2.1192 2.5441 -3.2404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2AFAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 162.0913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 17917986192076392480 11135926 11 18262237720956112147 11513181 2 17772758173431743687 11578080 2 16154818021445589775 12128747 34 18187374207720565234 12156800 1 10248691782039495251 12422481 6 18271534156331039886 131258 38 17251466872967123771 13782708 43 18202008686248244812 13811026 1 18334011713491663626 13911987 19 18342168973806115677 14068700 675 17703498952851867137 14856354 85 16225767428069640271 15064986 266 18334865991763334681 15183329 4 18060138748081807638 15324884 4 18048017856583872385 15781502 13 13900191586977657365 19958102 18 17989211430317019470 23559900 14 18261671575247375129 23569943 247 16843055100792479542 3383291 50 18201996600089507094 392239 28 18271823344657213673 4258327 124 18113907104432505180 57527358 35 16806464680658474109 6009941 240 17603583023762390586 6086070 43 17488741323975409034 6376802 137 16988840592146737033 9896288 288 17773045163162403401 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 813.35 17.71 4.1 2.32 28.49 0.15 -0.31 0.6 2.37 -1.88 -0.2 -4.75 0.74 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1774.407 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 80 64 25 26 77 33 51 61 74 15 67 63 36 12 78 66 83 44 30 73 46 84 70 54 43 62 48 57 71 47 53 40 41 75 50 52 13 37 79 4 59 21 76 32 34 22 3 19 42 81 68 38 55 58 18 16 49 11 24 39 2 14 29 35 82 72 9 69 17 27 56 31 45 7 6 60 65 5 20 23 10 28 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.34 10 -0.68 11 -0.57 12 -0.84 13 -0.62 14 -0.48 15 0.37 17 0.68 18 0.37 19 0.28 2 -0.34 20 0.41 21 -0.15 22 0.2 24 0.12 25 0.57 26 0.16 27 -0.14 3 -0.34 31 0.3 32 -0.15 33 -0.15 34 -0.14 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 1.16 43 1.16 44 0.19 5 -0.34 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.34 72 0.15 8 -0.34 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 10 acceptor 1 10 donor 1 11 acceptor 3 12 13 20 cation 3 22 29 30 hydrophobe 5 12 15 16 17 18 rings 6 13 20 21 23 24 26 rings 6 27 32 33 35 36 38 rings 6 28 34 37 39 41 44 rings 44 1 0 1 0 0 0 0 1 1