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-1.5629 -2.3235 0.0385 1.3472 -1.7859 -0.9059 0.2722 1.186 2.9083 2.1868 2.3418 -1.5361 -1.7724 1.0039 -2.1166 1.3789 -0.8977 0.4947 1.3089 -1.7929 -0.0824 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091CF3400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17273712961578376145 10391435 84 18339628019081645576 10571361 74 18409163303212567706 10622 236 18409158935177573591 10939801 23 18128255795445925524 11497681 19 18335987558153054172 117089 54 17683534197151553619 11763715 3 18261689145747755996 11796584 16 18343024363054985828 11963148 33 17972874762488855306 12422481 6 17346604100929765535 12988421 55 17554343419118201833 131258 38 17334197422449963559 13383661 66 17536044599041175699 1361 4 18411420635402598574 14150023 24 17841162048362594177 14211702 104 18271813401940051974 14347332 77 18410007758406995409 14480069 147 18260547861615614019 15082195 135 17751653267581827036 15250474 111 18337669720369286730 15361156 5 17677064442635670500 15467298 65 18408602543908907874 15728490 83 18263650731106640795 15799311 1 18268724835075177548 17857418 61 18408884001889579332 17913733 40 15123516877968040357 20028762 73 18337669703696553722 20691028 202 11242787272688029503 21033648 29 15338834201512940808 21599406 157 17603576456620440398 21703447 108 18199179783958016648 23522609 53 18121252864013378796 23559900 14 18271515498830115065 2748736 6 8862677775897570375 2838139 119 8069757256139232701 393628 194 9150358405448444667 439807 62 18336265730094315175 444735 86 17967525771024829330 474113 269 17913482713695616071 484985 159 18343024402753747961 5104073 3 17775569749307955608 531348 171 18115585933743657317 5326457 24 18335421253049198990 563151 248 18269295503554426481 6201460 15 18335690620572534538 6431902 208 18334859467195964883 6677587 24 14780136133510127494 7970288 3 18049439546413918855 8863177 126 18201434834903110736 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.68 19.06 4.81 1.45 12.03 3.11 -0.28 16.1 0.8 -5.14 -0.84 -0.31 -0.29 -3.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 11 36 57 27 59 86 2 30 23 55 13 90 6 87 72 93 43 63 42 40 92 44 71 10 73 65 21 7 67 25 62 31 28 54 61 49 12 84 78 64 45 74 79 68 20 75 39 46 19 37 50 18 1 8 34 24 53 81 83 66 88 33 29 60 35 69 38 14 47 17 16 9 26 80 58 41 70 76 15 77 85 52 4 48 5 89 51 22 32 94 82 56 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 0.24 10 0.27 11 0.27 12 0.19 13 0.27 14 0.18 15 -0.18 16 0.28 17 0.06 19 -0.3 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.5 47 0.15 48 0.27 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.03 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 15 18 19 20 rings 6 17 21 22 26 27 29 rings 6 18 20 23 24 25 28 rings 6 5 7 8 9 10 11 rings 29 1 1 0 0 0 0 0 1 1