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-1.6724 -1.3738 -0.121 -2.3352 0.1704 -2.0437 -0.791 2.3229 -1.5551 4.585 3.6368 5.394 5.3947 6.4866 4.6011 3.4978 4.5997 6.3551 6.5527 5.5002 2.9211 1.0631 -0.3953 -0.995 0.4599 -0.4915 0.9365 -1.9455 -0.3599 -2.4361 0.4016 -0.9746 -4.3495 -5.2667 0.6016 -3.3198 -2.8379 3.2433 1.9659 2.5874 -2.4311 -1.8101 -1.1658 -2.7266 -1.6808 -0.5108 0.7321 0.8938 0.0407 -0.8493 -0.3753 0.2946 0.4792 -0.1753 -0.3151 -0.9911 -0.2946 -0.4709 1.2293 1.0533 1.7233 -1.7417 -1.3372 -2.5504 0.9591 -0.6037 0.9211 0.5889 0.1668 1.6461 0.1629 0.8724 1.6252 -0.1452 0.0839 0.0748 0.493 -0.3533 0.4836 -0.363 0.0555 1.316 -0.4109 -2.0633 -0.6099 -0.6036 -0.9122 -0.7912 1.6757 1.5676 1.3874 1.3745 1.5182 2.8103 -0.0265 -0.8946 -3.0704 -2.289 -3.2799 1.7234 1.3143 0.9059 1.4121 -0.3857 2.2332 2.1828 -1.0583 0.3556 0.8187 -0.6851 -0.7082 1.6072 2.2039 0.4974 0.2453 -1.4596 -0.3562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0011706100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.4263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.137 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18121220879502376890 11135926 11 16343417303357659790 11331351 85 18337968818092788815 11411753 29 18057341496048771798 14068700 675 18186806906558597407 14118638 360 17240478079651363074 14150022 121 18338805515448652593 14394314 77 18407763625796418323 14932701 244 18337112276358366720 15064981 194 18337398127975876164 15183329 4 9295018937720641770 15274700 21 18340207380253519521 15338160 23 18265902354341168449 15347591 1 18194404395312295962 16114785 44 18053101723525275933 18608769 82 18409731729680970208 19315958 150 18058463028106268875 20771845 65 18267872868905472371 21927370 108 17603882078240521785 2747138 104 18408323302588581602 3418910 222 18261685822281221756 4144715 1 18125162632998050502 4516262 110 9726820248953090875 469060 322 16227478165299346881 6673363 416 18338245946704969340 6700243 42 17913241743256988702 9555976 147 17973420145571583042 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 758.08 21.86 7.8 1.65 44.82 13.08 -0.7 -23.24 4.49 -13.81 1.28 -2.1 1.22 2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1628.216 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 417.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 178 53 78 56 122 18 30 15 174 97 172 65 125 124 126 11 88 14 177 143 108 128 164 49 35 72 17 68 112 161 24 106 151 47 134 73 84 185 26 45 80 70 146 28 43 175 109 144 163 33 150 168 20 38 77 94 132 186 83 149 118 105 136 142 82 13 63 139 91 9 102 182 81 76 31 21 23 154 61 162 107 44 176 6 40 57 123 187 155 120 66 148 64 99 115 79 165 169 36 16 42 29 67 60 96 74 86 104 157 7 89 117 46 10 173 156 12 137 158 183 184 52 58 179 90 62 8 152 159 133 103 147 138 54 55 85 92 75 95 1 5 131 37 116 87 41 59 167 19 181 166 135 170 69 98 27 111 127 22 93 48 34 4 171 25 119 51 110 129 3 180 153 101 114 160 100 32 113 121 145 39 140 71 141 130 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.71 11 -0.42 12 -0.23 13 0.3 19 0.57 2 -0.57 20 0.36 22 0.44 23 0.57 24 -0.14 25 0.32 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.56 32 0.46 33 0.05 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.08 39 0.28 4 -0.36 40 0.28 5 -0.36 52 0.37 6 -0.36 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.66 9 0.58 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 10 12 32 cation 5 3 4 28 29 31 rings 5 9 10 11 12 32 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings 6 33 34 35 36 37 38 rings 40 1 1 0 0 0 0 0 1 2