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2009.12.11 0158033900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.1553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18342175618495484347 105312 117 18270965648726594717 11135926 11 16443058388397822146 11331351 85 17968941869387894188 11545043 162 17988639739793569970 11796584 16 18273214171470040470 11809386 21 18337947991100506067 12236239 1 18260547810080800352 12616971 3 17385730188250389996 13540713 4 17630305640516341281 13583140 156 17346873468456789386 13690498 29 18200310060552253199 13782708 43 17703789284314593798 13911987 19 18194105340960603125 15183329 4 17531240695584973090 15439362 3 17981891835529264485 1577012 14 18040716974952476872 15876981 60 18335143132653502565 16114785 44 16298933266131097831 16992828 155 17895748492264907637 17093844 174 18343577456416730224 17844677 252 18271245040311954704 17980427 23 17821738255738057566 19427546 20 18409166645139566527 20505436 4 18187927223445772827 20771845 165 18196098733501948213 21130935 74 18408599272050579362 21236236 1 18260831522345238098 21756936 100 17968101923491024817 21781055 127 17557982849612091659 23081809 10 18040995164105074514 23402539 116 18186800292604197726 23522609 53 18114765775758653660 23559900 14 18060412526013166456 24771293 8 18040997410700875916 25147074 1 18114728361491156963 32027 91 17699588960712551694 3610482 184 18041859362653272012 397830 11 12252483188593624380 4015057 19 14548725248956543074 4073 2 18342459227601455742 4409770 3 18271804649466667359 44802255 64 17968370157595271511 4938544 92 18413670214359268429 497634 4 17895187852929647839 504843 32 18335135342468614935 57634706 229 17915480323947592937 58260988 114 17241059790137393659 6328613 192 18335141968870475216 6691757 9 18272939298000287409 9831232 110 18200605696917347950 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.92 19.48 3.61 1.45 37.86 1.48 0.05 -7.57 3.45 -10.29 0.54 0.08 0.27 -2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1240.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 168 189 135 96 71 181 40 191 192 19 155 98 64 109 55 200 152 92 59 176 119 69 117 85 97 175 13 103 67 177 197 11 108 82 186 105 148 35 89 4 188 190 31 165 198 164 22 157 83 154 75 104 38 76 196 179 94 139 134 199 66 146 47 102 172 58 9 183 62 114 78 112 48 156 170 145 161 120 130 195 17 162 141 144 193 111 167 106 80 121 140 45 153 81 20 143 37 194 39 174 129 24 54 73 77 86 163 90 178 127 158 15 26 91 173 49 7 52 132 46 131 184 53 171 56 107 8 136 182 41 32 101 118 12 142 100 65 180 14 110 50 160 124 27 33 116 138 84 25 147 166 79 28 10 93 126 123 60 21 95 34 43 68 16 125 159 29 122 51 137 88 113 149 128 57 150 151 61 187 6 3 44 36 70 74 87 99 169 42 63 115 185 30 5 72 133 23 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.87 10 0.41 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.41 21 -0.15 22 -0.15 23 0.41 24 0.47 25 -0.15 26 -0.14 27 -0.15 28 0.14 29 0.16 3 -0.6 31 0.4 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 -0.9 40 0.15 41 0.15 42 0.4 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 5 -0.62 51 0.15 6 -0.62 7 0.66 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 3 donor 1 4 cation 1 4 donor 3 1 2 10 cation 3 2 5 24 cation 3 3 6 23 cation 6 2 5 10 15 20 24 rings 6 6 23 25 26 27 29 rings 6 8 11 13 16 18 21 rings 6 9 12 14 17 19 22 rings 29 0 0 0 0 0 0 0 1 23