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1.5446 -2.546 -1.5292 1.0027 -0.5789 0.9323 2.1819 0.6546 0.7949 1.417 1.5462 -0.5691 0.3307 1.2014 -0.1553 0.5194 -0.4186 0.2612 -0.2703 0.8823 -0.9037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00317D8E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18188204283523956261 10429389 143 18202281407264279721 10533779 1 17532926109973334389 10835480 77 18130793356049387906 11135609 187 18412546475538686227 11409948 35 18338801088788433918 11409948 41 15482124765523081812 11443803 9 18186799189220232915 11456790 92 15574437604952862437 11475781 23 18342466915128575455 11497681 19 11240007745272087320 11578821 258 18338519745732122588 11621639 307 18123463887966692685 11991303 11 15841261640414682757 12013929 2 18341615898457507950 12144603 126 17603592963187022228 125118 31 18335987562485145572 12522641 24 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10881406396387708136 21781055 127 17531540784934094598 23576562 1 16414901080357164489 246663 6 8358259250164742832 24771293 8 18335420154255243261 25269216 80 17417232335159401879 306946 40 17489295418176031584 3178227 256 14056719054793316320 3918712 181 18339075995826212553 4093350 32 17822005381482545546 4403749 210 17773592913843872422 44802255 64 17632856430811182879 45377200 153 9655282748824951525 5028188 123 18262527009201508326 504579 68 13973966510656158248 5104073 3 16299526043999386330 54039377 194 10807928280877139129 54728670 133 16009570413771206431 58260988 521 12396300348477237465 5937810 71 17702952423233606729 6058803 2 16156832593078346190 636775 72 18410856534794002993 636775 8 9583519832297210912 9896288 288 8141821486593151871 9995097 26 9223227456103894178 999808 66 11746932100885236834 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.06 32.27 2.75 1.17 8.79 0.55 0.37 -27.46 -2.98 -5.61 -0.44 2.04 0.02 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.43 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 107 88 140 161 118 154 48 128 158 126 10 108 95 138 14 119 55 57 167 44 159 89 163 58 18 52 20 62 43 145 30 147 27 83 90 9 132 17 53 168 116 24 113 153 7 144 61 2 96 85 74 45 50 79 54 66 29 149 174 91 155 105 99 3 76 21 56 75 59 101 87 71 110 170 131 41 26 11 112 130 23 25 70 5 37 124 16 73 93 65 12 28 33 46 86 157 173 40 125 165 97 115 111 8 171 104 78 69 36 134 94 162 64 6 139 4 123 133 156 166 146 67 150 84 142 72 35 42 39 34 100 63 129 22 51 164 151 121 109 98 47 81 103 31 15 32 120 122 137 169 141 117 49 160 80 127 175 60 38 152 77 106 136 13 68 92 172 102 114 19 148 143 135 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 0.11 10 0.56 13 0.3 14 0.3 15 0.28 16 0.28 17 0.57 18 0.25 19 0.37 2 -0.56 20 0.05 21 -0.04 22 0.43 23 0.18 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.28 4 -0.57 5 -0.5 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.28 7 -0.36 8 -0.66 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 2 3 10 15 16 rings 5 6 9 20 21 22 rings 6 24 25 26 27 28 29 rings 6 8 10 11 12 13 14 rings 30 1 0 1 0 0 0 0 1 1