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-0.8032 0.6536 -0.17 -1.2071 -1.9688 -0.8744 0.5587 -0.5578 -0.2235 2.0795 1.2249 -0.6056 0.727 2.4748 -1.1036 -0.4372 2.0877 1.9104 0.1921 1.4511 -2.5137 -1.0598 0.3224 0.0558 -1.2481 -2.6078 1.9032 -1.1778 -0.6142 0.0212 -0.9716 -0.6884 1.7019 2.3909 2.967 -1.1812 1.2328 2.2835 3.26 2.8655 -2.0102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3835D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.0625 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18060144228681843703 11719270 70 18201719531205682663 11991303 11 18268712878039817199 12107183 9 18411132537776104482 12128747 34 17240758420085910832 12422481 6 18334012834726060951 13540713 5 18197769119561634974 13692114 37 17275091864754497631 13782708 43 17967540077238943819 13911987 19 18129113367160641705 14117953 113 18272377460390434324 15131766 46 17680998705936344340 15183329 4 18131358535207146677 15475509 8 14129345044318296490 15849732 13 18410570665590436090 16728300 4 17971738988040054050 19301679 30 17973433318758889138 19319366 153 17988925557251586887 20511986 3 18199463454216480840 20721686 124 18336543833458953783 21781055 127 17202226083057795370 21814621 53 17604155916855136401 22149856 69 17273722934782528795 22223350 30 17915167129872256530 23569917 315 18060145322902349983 249057 3 18341334474614261916 3178227 256 18410858741620573051 4144715 1 17677063459124940217 6058803 2 17980468285915393678 6086070 43 17345473858731689618 6371009 1 18202284688672113065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 675.48 21.56 3.98 1.67 26.88 0.09 -0.33 2.55 -6.13 -7.68 1.94 0.62 -1.19 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.9 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 42 97 56 138 110 75 57 162 120 149 5 126 129 18 115 47 48 146 127 32 23 121 141 61 135 145 106 82 152 128 143 33 157 96 37 118 88 158 142 163 10 155 72 20 69 153 77 39 99 92 43 104 29 70 3 116 130 164 102 148 113 89 25 83 95 45 105 85 84 91 74 14 73 66 31 147 161 101 67 111 117 16 24 34 60 64 52 123 54 154 41 103 44 109 112 78 71 108 151 46 13 93 55 81 58 7 87 21 125 51 59 27 139 100 28 136 144 19 137 38 49 6 156 36 50 159 98 35 133 86 2 26 122 140 107 131 68 150 119 4 114 17 30 22 94 12 15 9 76 79 80 62 90 63 65 8 160 132 40 134 11 124 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.19 10 0.36 11 0.36 12 0.63 13 0.09 14 0.18 15 0.12 16 -0.15 17 0.06 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 -0.15 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 0.19 38 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.48 55 0.15 56 0.15 6 -0.63 60 0.15 7 -0.55 8 -0.55 9 0.12 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 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 17 28 29 hydrophobe 6 13 15 20 22 25 27 rings 6 26 30 31 32 34 35 rings 6 5 6 9 10 12 14 rings 6 9 14 16 19 23 24 rings 35 0 0 0 0 0 0 0 1 10