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-0.4906 3.3221 1.864 -1.9562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00964E1B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.2867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18048869703238246652 10319688 67 18272085015771798322 10939801 23 18191037891721819316 11135926 11 18409451350564712893 11136131 41 18116710716600683962 11445158 3 17823147868505495965 12539745 222 14907605874812145765 12838863 1 18263648528094171555 13726171 33 16199046989744169131 14040222 383 18408042923266303448 14747282 305 18043519531345062114 15320294 125 18040713688997034574 15347590 135 18130234778531053657 15776043 110 18113615694953189458 16112460 7 18337387137755555722 16994733 274 15769503023661447427 20105231 36 17895474714992677602 25019877 29 18131074822414955687 255183 313 18413109467586705654 3383291 50 18408887360285310858 392239 28 17988378005004094697 4353968 344 8574447430760046104 4403749 210 18338792325883771861 4874694 18 18263359205990652101 504579 68 9799691515669597600 6523845 18 18343576352362488449 6691757 9 18412818093211505196 9953998 17 18202569458500753897 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 778.88 26.56 4.34 1.94 45.99 4.29 -0.56 -5.81 -16.21 -4.81 1.06 -0.21 -0.08 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1633.524 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 110 102 87 57 23 84 130 65 74 146 11 63 52 22 81 144 104 160 80 82 19 21 161 105 150 128 100 135 83 141 48 134 93 61 92 69 39 59 85 152 15 136 154 112 37 140 132 35 9 26 101 7 142 126 89 107 103 109 120 114 79 41 99 46 28 97 17 36 49 122 40 50 13 145 10 159 124 66 56 33 67 106 51 96 29 72 68 151 32 123 77 90 98 6 34 117 156 73 143 14 131 75 95 64 155 113 149 60 31 70 94 2 91 24 157 153 111 78 86 88 4 18 45 118 158 55 139 127 137 30 133 3 148 42 119 47 25 16 121 147 76 58 108 8 138 53 129 44 20 62 27 71 125 116 54 38 43 12 5 115 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.33 13 0.69 14 0.3 15 0.3 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 -0.15 28 -0.15 3 -0.65 30 0.29 34 0.66 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.73 51 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.3 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 3 4 34 anion 3 30 32 33 hydrophobe 6 18 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 31 35 36 37 38 39 rings 6 7 8 9 10 11 12 rings 39 0 0 0 0 0 0 0 1 2