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40.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15719390672338987300 10673678 19 18122632910283401128 10906281 52 15936702471347517267 11181472 205 17845949411703649953 11315181 36 18411701007411094377 11719270 70 16558750075139697535 11991303 11 16916777535596243685 12236239 1 17846500343931901137 12516196 113 17821727256332047805 12596602 18 18410293623214920241 12730499 353 18409168840353047530 12838862 33 16588570020475408583 13533116 47 18131350800102746610 13617811 41 16370729205522582063 13782708 43 18334858264420726455 13914758 101 17988084370932179577 14251764 18 15357701890645268017 14294032 229 15431151349807017303 14341114 176 18412265042867784165 14849402 71 17822860917356357125 14933364 13 18410292510792159369 15131766 46 17986098845948416748 15183329 4 16343986918377318881 15461852 350 18201147829295309653 15475509 8 17604438388216701887 15840311 113 18334297552909956525 15849732 13 18333449859541068431 17844677 252 18340774749790915756 18335252 98 18339928233174995547 20157964 124 18341897407271470770 20567600 75 18410012113667351077 20771845 171 17131846364896176044 21033648 29 18262508307642653713 21130935 74 17822006502379202499 21641784 216 14996567226902517975 21792938 169 18340188745171169510 220451 1 17632857563917533751 221357 26 18409730630211858704 22149856 69 15864631644700440621 22224240 67 17313097596390582833 23081809 10 17203616964802929395 23522609 53 17274003352653758257 23536379 177 18343021082195427947 23559900 14 18411978100888173649 23569914 2 17619292841511356129 23569943 247 17752764632755318843 23576562 1 16342563132746078809 24771293 8 17458906053858853300 2747138 104 17313395526099277673 3004659 81 17275109401770104686 3383291 50 17095532850701353187 34797466 226 18408041823005517728 3633792 109 18341052930152995451 4073 2 18261677081173532434 4093350 32 18410012143774339462 46194498 28 18411699842947423886 465052 167 17489590064730800182 5104073 3 16371548298973167105 5758199 1 17530682117686537953 58260988 647 18268157457243407658 59755656 520 17632567254868264223 6025842 7 18272092708575410734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.93 21.31 2.12 1.33 18.49 0.42 -0.04 -4.25 -1.2 -4.8 -0.39 -0.13 0.11 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.943 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 25 24 30 38 15 12 21 39 35 9 17 22 13 7 16 10 5 31 18 11 37 34 19 33 23 32 28 2 6 14 36 27 4 29 26 20 1 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.12 11 -0.15 12 -0.15 13 0.54 14 0.05 15 -0.15 16 0.09 17 0.17 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 0.08 22 0.08 23 -0.15 24 0.2 25 0.18 26 0.28 27 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.48 6 -0.57 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 17 20 24 rings 5 5 7 8 9 10 rings 6 16 18 19 21 22 23 rings 6 9 10 11 12 14 15 rings 27 0 0 0 0 0 0 0 1 1