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-0.4732 -1.659 -0.6926 0.8773 2.0886 1.6169 -0.1445 -0.9834 0.0643 -1.3829 1.3086 0.6927 -0.2153 0.8324 -0.9467 1.5239 -0.14 0.3987 1.5133 -2.2925 -2.4039 -1.3307 0.1353 -1.4499 -1.7275 -2.6764 -0.2688 -1.7063 3.0889 2.2555 -1.3565 -1.6917 0.1809 -2.4351 2.3541 -0.3329 1.5369 1.8888 2.1139 1.747 0.4348 0.1333 -1.1949 -1.6549 0.7404 0.9852 1.7309 2.4594 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C393D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.2228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18197490736681886606 10675989 125 18342463667960005248 1100329 8 18339364175320218278 11007060 377 17981049926891428664 11135609 187 18341049743852270620 11227688 84 17479157018709242183 11578080 2 17971178245509613829 12597179 24 18041005080826001483 13004483 165 17834663899891893059 13383668 1 17823987930213449011 14028597 1 18131079199087096865 14117953 113 18409170983299187652 14394314 77 18341610447537952240 14400156 188 17402328674041880447 14840074 17 18271523113405398714 15001296 14 18335696191913951344 15183329 4 18342181097798055829 15297060 5 16773803580070514591 15420108 30 17412774729203193440 1813 80 18055350233124844135 20511986 3 18060412500000743445 23559900 14 14117517623988025465 244849 19 17532678783732109809 3298306 158 18410017671017629605 3680242 22 18408038512113461102 404807 14 15260079366681433374 4058900 60 18261972811146418933 6679774 75 18115294683453017466 7226269 152 17988652942386439568 9961470 85 18340202007918572122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.29 13.89 4.8 1.81 3.13 3.54 -0.39 -6.43 0.65 5.91 -0.77 -0.77 -0.1 -1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1397.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.3 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 98 77 136 15 75 92 42 65 143 122 51 4 13 130 124 119 40 147 91 128 71 17 82 21 9 32 108 49 94 63 14 132 112 43 83 127 96 106 44 125 99 85 37 73 70 55 86 138 11 126 12 88 137 113 36 8 41 129 93 115 38 35 118 133 90 26 33 111 141 10 135 74 146 28 67 103 2 102 56 68 144 25 60 78 30 89 142 69 6 53 107 66 47 24 131 87 79 145 23 45 139 29 81 116 76 31 39 134 110 58 117 84 7 54 140 123 59 27 48 16 104 64 57 72 121 97 22 105 120 101 100 61 3 114 50 80 20 18 62 19 46 34 95 109 52 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.2 10 0.54 11 -0.15 13 0.09 14 -0.14 15 0.09 16 0.3 17 0.27 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.27 32 -0.15 33 0.14 38 0.15 4 -0.48 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.81 7 0.12 8 0.44 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 6 14 22 23 26 27 28 rings 6 15 18 24 25 29 32 rings 6 7 9 11 13 19 20 rings 7 1 4 7 9 10 15 18 rings 33 0 0 0 0 0 0 0 1 2