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0395F9CB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.9968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17975993256120611908 10928967 22 8430322358794025497 11370993 70 18339639039894185756 11456790 92 16959013883372007945 12107183 9 18337374046921857464 12422481 6 18045474471118065392 12549972 3 17533238374561962139 12596602 18 14491060244771974549 12769317 202 18341610386927991840 12788726 201 17469890342877545890 12925494 130 18120942703271806137 12978246 48 18264772227954644805 13103583 49 12613025038157403949 13134695 92 17904197036042769022 13583140 156 17676196987947868297 13590594 115 17763469417885816186 13878862 14 17899122820689042477 13965767 371 18187355545902651004 14251764 38 18410291445023357821 14466204 15 18335694993433537176 14848178 96 18412826880250933836 14932701 244 16913103078930741469 14957384 54 18265041608846197520 15475509 84 17106212092950003482 17980427 23 17841414943587088763 19930381 70 18410862079227289521 20567600 299 18125718985154100988 21401589 2 18268712890423033224 21475661 188 18335701620019481260 21524375 3 18339361980027590071 21731228 192 18262235646318382150 21860390 5 18127414445153280174 21864079 5 18128822937155545537 22122407 14 17765171471051334897 22749437 52 18340771528191267628 235170 7 14476967799959990104 23559900 14 18126285233911495731 238918 7 18189314811104315444 3187 122 17468762235167167619 376196 1 18202281450667230446 394222 165 18411978048774177034 469060 322 17976836598724045331 474 4 18411703200773065787 5895379 119 17197419932395292385 5939293 188 18122344566783091630 633830 44 18060150829091704853 7399639 24 18335433399865799107 7808743 9 17905617957880992748 79837 15 18189336942743672754 84936 182 18341612581497667296 9981440 41 18339357590650232906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 8.99 4.69 1.38 4.23 0.34 0.07 -9.7 0.9 -3.73 0.36 0.5 0.12 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 89 81 164 31 139 161 83 151 145 123 84 18 153 78 107 36 132 92 88 170 59 118 82 56 28 58 152 94 159 138 22 140 19 126 50 24 169 97 137 60 45 166 79 48 52 122 129 146 72 141 14 40 30 70 178 156 112 17 128 147 171 136 51 125 64 181 39 20 53 65 6 142 10 160 177 43 90 3 54 73 1 96 87 154 75 124 16 113 108 85 67 11 174 163 121 162 76 115 35 180 74 95 55 49 165 105 32 66 131 176 109 33 98 143 172 114 158 41 130 179 34 23 117 63 38 21 155 99 134 106 9 103 80 13 120 135 167 175 144 12 42 111 77 7 46 100 86 101 57 37 150 168 15 44 62 116 110 29 61 127 173 148 25 157 26 149 68 71 27 91 69 47 93 133 119 4 104 5 102 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 10 0.37 11 -0.04 12 0.06 13 0.66 16 -0.18 2 -0.57 20 0.03 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.84 4 -0.62 40 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 6 0.37 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 4 acceptor 6 12 14 15 17 18 19 rings 6 4 20 21 22 23 24 rings 8 3 5 6 7 8 9 10 11 rings 24 1 0 1 1 1 0 0 1 1