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-1.3054 -2.2588 -2.5458 0.2876 -0.1005 0.3522 0.1341 0.7619 0.2589 0.3679 -0.0051 1.0256 1.2888 -0.9835 -2.527 -1.3774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C6AB00000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.705 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 10074138 170 18053077787471523826 10090160 65 18411980265177462501 102385 1 17905890271244139404 10622 236 17986369137573431895 10906281 52 18264511570979771705 1100329 8 18267022945763203368 11135926 11 18410569575006060975 11421498 54 17417822703434843849 11578080 2 16881888699932709980 11719270 70 18410006646031831193 11991303 11 18043537311791664662 12293681 4 17764869490961508935 12788726 201 17398126327397619884 12839892 36 18265322933477772152 13140716 1 18270123542557037153 1361 2 18410855455917610321 13692114 37 18126552642611686938 138480 1 17833556691270986578 13911987 19 18262815062939475365 14790565 3 18339365274315388045 14863182 85 18263380134759123764 14866123 147 18339078315445922002 15131766 46 16228595514649348372 15483637 11 17833552675233919715 15775530 1 17465090549372900236 16728300 4 17461693153427796728 16993438 75 18045221798282420451 17138139 8 17630024178767371695 19319366 153 18341323457532505319 19591789 44 18338804408153678764 20028762 73 18343580720623842054 20511986 3 17917700298043090485 20721686 124 18260255348815610515 21049683 118 18122881352185863976 21054139 6 18200867483124903309 21304304 249 18409446973781943872 21703447 108 18120653531158747571 22956985 138 17975694996385223570 23559900 14 17761489192895932385 23569917 315 18272375295184390726 283562 15 18343308032934694904 335352 9 18411984698238145284 3383291 50 18338797815706628890 38695281 34 18409166649234041595 3882209 13 17324047392574751763 5486654 2 18338524131141047468 59755656 215 18337961095139983380 6673363 416 17404876852521969862 6700243 42 16620691934295318846 9777508 108 18052820544299454648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.26 11.14 6.67 1.06 14.84 12.24 -0.21 -8.21 -1.53 -4.02 0.84 0.89 0.51 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1185.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 10 4 20 9 12 3 7 13 18 16 5 14 6 8 17 11 19 1 15 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.2 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 -0.3 3 -0.81 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 53 0.15 54 0.15 55 0.15 6 0.27 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 7 8 10 11 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 28 1 1 0 0 0 0 0 1 2