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-0.3371 1.2759 0.666 0.3867 -1.9667 -0.9067 -0.9357 1.4493 1.2331 1.8401 1.7114 1.4258 2.7841 -1.3425 -1.0152 1.1611 2.3315 1.8552 0.7243 -0.9571 0.2784 -1.1477 -1.5276 1.3761 -0.8546 2.0587 0.818 0.5704 -0.682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03302A9300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411134744888147708 10670039 82 18343012298860837009 10951579 204 18056782969869870148 11049842 53 18118434819515181574 11315181 36 18335978761258015950 12104220 1 18410285908863423717 12107183 9 18334295366517901072 12422481 6 18117552920952523702 12988421 55 18261672559247585623 13673619 4 12324252667076252253 14395042 24 18338813290768591601 14466204 15 18413108342368927952 14856354 85 18409450318717364862 14950920 106 17387431218574446347 15021287 119 16877942750385149044 15183329 4 17967807258975683362 15320294 125 18041001721702744053 15326921 28 18119513358860348268 15444296 121 18410859875819369900 15448158 71 18053383202654808409 15604295 49 18058159696288889712 15776043 110 18040156193319627128 15799311 1 16515409581884019306 16110190 28 18187368735625871900 17818456 19 18336550515963232324 19304671 126 17056973853577587569 19438510 23 17488476170011801105 21033648 29 17632004321688308680 21756936 100 18343019987063345431 229767 44 18334580105401140669 23522609 53 17823158838105261556 23569943 247 16734365180746258130 3383291 50 18409732902402981035 392239 28 18190765170816548155 4197921 191 18187933940315921484 4403749 210 18189326875620457948 4938544 92 18413108377208389658 5047190 69 18130781261859826656 5104073 3 18189048854218510696 58083652 198 17385717037229893772 58260988 114 16660938793463210019 6086070 43 16415468347317058066 6201460 15 12617316586903095977 6328613 192 18336265751769702956 6371009 1 18410291411365246333 6691757 9 18412546509570850587 6700243 42 17410534221248400455 7226269 152 18060700567725951200 7288768 16 18261685766530516139 9981440 41 18411707565235857611 999808 66 15936411121924592184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.82 20.65 4.3 1.48 46.59 0.08 -0.04 -8.05 -7.58 -9.13 -0.85 -1 0.13 -1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 104 116 53 135 85 175 118 73 90 170 145 123 179 42 128 36 114 174 136 142 101 18 66 151 44 28 127 172 176 119 43 30 144 168 11 20 89 137 49 154 124 143 62 126 12 129 153 185 24 163 79 117 150 63 7 169 50 177 148 41 161 108 93 113 34 102 140 160 103 88 55 27 51 91 98 21 67 158 86 138 146 132 105 106 83 38 164 186 80 58 178 181 56 187 47 152 107 39 122 156 171 84 166 17 57 78 100 162 33 149 74 165 167 31 99 61 68 121 147 72 120 94 13 54 52 10 115 16 40 65 134 184 87 25 35 173 5 180 77 29 92 22 37 111 82 109 60 1 125 97 183 15 95 141 19 3 182 131 159 46 23 76 48 59 112 130 71 26 110 96 9 32 4 45 75 157 188 8 139 69 189 70 133 14 81 64 6 155 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 -0.14 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.14 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 20 24 25 rings 6 16 17 18 19 21 22 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 5