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0.2306 -0.762 0.6213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFB46B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.192 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340192095271424056 10366900 7 18261107469888799891 10675989 125 17109587576156754813 10906281 52 18270695160133984053 11135609 12 17969237757720766945 11578080 2 17098040642516741124 11796584 16 17313101973331678770 12166972 35 17703221931713265001 12236239 1 17346881173664944335 12516196 113 18131064948190189024 12596602 18 16630524076454814347 12788726 201 18263071137875047849 13140716 1 18269847423288103840 13224815 77 18411422812465266020 13402501 40 18410008832164689207 13544653 18 18412268341170461580 14068700 675 16629952361312009223 14341114 176 18409172116452927072 14790565 3 17835244824383934472 15196674 1 18342454799173519484 15361156 5 18260557748292186685 15788980 27 18260832613462070878 17349148 13 18408880707211709605 17492 89 18127408952338994806 17844677 252 18342745087581149692 19591789 44 18341893026167484422 200 152 17917705795004669109 20028762 73 18060413600019228582 20721686 56 18411979166066436562 21033650 10 16661206915012057140 21236236 1 18342455907496764293 21267235 1 18343023285028334782 21279426 13 18267299833398084380 21682296 61 18058457521562114910 221490 88 18411142433238069800 22393880 68 18189324676348236460 23522609 53 18057350403051957105 23559900 14 18337101349898456609 3004659 81 18334009476589064780 335352 9 18412543181087695837 3380486 145 18265343987555279891 350125 39 18342737407694724013 4015057 19 18339353158713435697 4073 2 18260554407287684770 460360 51 18198647465758198944 497634 4 17418094321625003463 508706 21 18115024104264770109 5104073 3 18341049632172007024 5283173 99 18188763938313866493 59755656 215 18408600349005578366 9709674 26 18410857629118314405 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.14 13.09 3.08 1.36 6.14 0.45 0.89 -3.6 -1.17 0.57 0.12 -2.48 -0.65 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1312.89 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 2 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.68 10 0.28 11 0.2 13 0.42 14 -0.14 15 -0.14 17 -0.15 18 0.08 19 0.66 2 -0.68 20 0.09 21 0.09 23 0.4 24 0.4 25 0.09 26 0.09 27 0.08 28 0.08 29 0.28 3 -0.43 30 -0.15 31 -0.15 38 0.15 39 0.4 4 -0.53 43 0.4 44 0.45 48 0.15 49 0.15 5 -0.57 50 0.45 51 0.45 6 -0.57 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 10 11 12 13 14 15 rings 6 14 15 17 18 20 21 rings 6 20 21 23 24 25 26 rings 6 25 26 27 28 30 31 rings 31 3 1 2 0 0 0 0 1 237