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5.8712 -2.0251 -1.4211 -0.4046 -5.2309 -5.3063 -4.0846 -0.5917 1.0695 -1.2908 -3.0462 -1.5995 0.2497 -0.809 0.6214 1.5245 0.5766 1.1522 2.8751 0.9237 0.7018 0.0498 3.2499 2.2743 0.1016 0.3975 -0.3348 0.2386 -1.7888 -0.5337 0.0396 -0.3465 -1.5764 -4.1283 1.9476 0.2465 3.6474 0.2135 4.3016 2.5675 -0.1902 0.3844 -0.4962 0.539 -0.8345 0.189 -2.3544 -0.6716 -1.938 -4.1902 -4.0001 -5.0565 -1.3721 0.1678 0.0191 0.1204 -0.107 0.696 -0.0851 -0.1309 0.3185 -0.2295 1.0717 0.1654 -0.925 0.6944 0.2071 -0.533 -1.0783 1.9944 2.0184 1.0772 -1.1452 -0.0358 0.5876 -1.6347 -0.7684 -1.2886 0.196 1.801 1.6736 0.5808 -1.4301 -0.6564 -1.6364 2.8081 2.8891 2.1394 -1.8537 1.2736 -2.6937 -1.7777 -1.9045 -1.188 -0.7284 1.0611 0.3183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062013B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.0574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18265891367951845909 10595046 47 18260268585988673588 11056379 131 18409165524231976857 11135609 201 7852759901152383527 11315181 36 18272655636589947464 11315621 246 18335420170786200925 11545043 162 18201715180292606944 11796584 16 18341328891051438130 11809386 21 18334289890028859003 12236239 1 17894346649266893376 12342043 65 17915741083774827747 12788726 201 18187637029870126147 13540713 4 18129082589055786001 13673619 4 18129950103872181571 13690498 29 18335985371555744455 13757389 114 18335136437332491181 13782708 43 17703504505917149918 13785724 45 17832707143263106715 14251752 14 18337389349478732830 14251757 5 18335142054553387675 14856354 85 18334581282433423271 15183329 4 18335421227849230868 15250474 111 18114729456908472506 1577012 14 17531249431548271232 15876981 60 17968103035866839285 16990350 14 16901310365562374369 16992828 155 17097487596975365205 17844677 252 18410012173686623576 17870717 6 18272932700439975077 20505436 4 17749952129603676097 21623969 137 16630531730777405038 21792961 116 17489594425351324348 22288116 15 18041290945370304922 22393880 68 18410005546504405352 22849339 104 18411135831989510519 2297311 6 18410856598975107243 23081809 10 17458341923606719584 23198884 109 17676490557526246850 23559900 14 18201145620390461168 23569943 247 14907345127363546860 25147074 1 17677035859532798834 255183 451 17833549381933539655 2838139 119 16443350867007067100 4107672 100 18409171000172978262 4169191 19 15792596183024291108 445580 160 18273216400183384638 484985 159 17917722301039138235 497634 4 17676764348922776303 5265222 85 18272090552332809070 58902169 19 17676774197788805062 59755656 215 18342735217831251823 6608658 132 17822571599183736572 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.1 18.53 3.14 1.48 29.71 2.07 -0.27 3.62 7.31 -9.78 0.27 1.85 -0.18 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.005 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 191 46 16 3 175 157 150 50 45 84 25 184 181 189 182 132 149 93 135 103 137 73 155 95 89 88 193 39 86 64 111 17 113 55 102 57 186 153 72 15 128 19 87 96 144 9 62 13 30 6 52 106 172 118 173 35 104 90 85 38 194 179 83 169 49 94 29 145 114 58 65 80 174 26 36 183 24 22 98 188 120 147 134 142 77 34 41 125 162 61 165 60 108 127 76 151 43 31 123 187 97 159 168 110 117 20 2 47 79 130 139 63 78 167 69 140 11 158 109 148 161 121 75 156 112 178 190 136 10 37 116 166 59 99 170 124 164 56 133 14 42 28 185 131 146 21 152 177 126 138 141 7 48 163 100 180 143 18 91 192 107 82 71 176 68 12 122 66 51 53 67 8 154 81 160 171 23 92 32 101 54 40 74 44 33 129 5 115 70 27 119 4 105 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 0.12 11 0.42 12 -0.15 13 -0.15 14 0.35 15 -0.02 16 -0.15 17 -0.15 18 -0.3 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.78 23 -0.15 24 -0.15 25 0.18 26 0.28 27 0.28 3 -0.32 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 5 -0.57 6 0.59 7 -0.14 8 -0.71 9 -0.14 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 4 1 5 acceptor 5 6 8 14 18 19 rings 6 15 20 21 23 24 25 rings 6 9 10 12 13 16 17 rings 27 0 0 0 0 0 0 0 1 1