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-0.173 0.2517 -1.4622 1.2611 0.7051 -0.5941 1.2135 -1.8818 -1.4445 0.6523 0.6906 -0.7273 -1.4398 -0.8139 -2.8678 1.9462 0.2747 0.9306 2.369 0.2819 1.6001 0.3505 2.0844 2.4464 0.7007 0.0769 -2.0231 -2.0317 -2.489 -0.2468 -1.8317 1.6632 -0.2624 1.5799 -2.5378 -1.7625 0.8242 1.3117 1.1454 -1.2287 -0.6479 -1.4872 0.1349 -2.9441 -3.2708 -3.497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0132518D00000034 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18337124393342278329 10693767 8 17702356594846040149 10721379 63 16826354747189169911 11285246 1 18197477722946681015 12202916 173 18201146673443341326 13008946 113 17685504143704189261 1361 87 18198366064339479470 13941206 138 18263369096424115026 14251757 5 18336564788714504526 14415361 192 16015199706967789915 14931854 50 18267591213228691438 15320294 125 17679549339389107706 15322534 239 18339929203689768134 15351339 4 18338505335910109707 15361156 5 18201162148099615564 15420108 30 16910333039900261505 15927050 60 18410844461841134207 16628084 112 18122913023179797292 17627616 140 18048879589350764642 19958102 18 18335414639105992940 21279426 13 18271799095367565829 21781051 124 17896050974263388755 22440779 20 16953970805022052699 22849339 104 18262529190074242470 23559900 14 18200581635714217080 24204213 163 18119272759809873171 3004659 81 18412255147764865812 3383291 50 18338789108815994019 340366 18 17968096464503786836 404807 14 15908857210330081726 4058900 60 18043811992277870373 437795 70 17988372451362798564 474144 1 17827354376649895986 5309563 4 17112687653807444154 563151 248 17273157716680057041 57307002 29 18188226359211901686 57527585 103 18054543354286825055 6138700 20 18200871773291089532 7399639 24 16970256930087689713 9709674 26 18272367624535946388 9981440 41 16404177715588066433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.42 11.27 6.58 1.89 10.84 8.48 1.01 -2.96 8.64 -1.22 -5.63 0.67 0.87 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.13 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 52 78 47 33 29 11 44 79 83 32 77 28 59 85 19 40 53 36 1 60 81 72 23 57 84 39 22 76 54 67 42 10 80 27 82 70 64 35 43 30 86 46 51 69 17 66 74 38 20 68 71 26 73 62 61 48 18 31 8 25 75 34 45 58 50 65 24 3 41 56 9 55 12 37 13 63 21 7 16 5 15 2 14 49 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.44 27 -0.29 28 -0.28 29 0.14 3 -0.81 30 0.14 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 55 0.15 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 28 29 30 hydrophobe 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings 30 1 0 1 0 0 0 0 1 2