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5.9315 5.8136 3.4979 3.4443 5.4745 5.3361 6.7297 7.8158 1.8594 1.8618 1.2392 0.1232 -4.6711 -1.5712 -3.9757 -2.6608 -3.2226 -1.3698 -3.0756 -2.5842 -3.3944 -3.675 -1.2486 0.0843 1.4608 -0.1169 0.5905 -0.8437 0.7094 1.0993 -1.8854 -0.3692 0.4459 1.1855 2.2303 1.8751 -0.3355 -1.7084 3.5766 2.8998 -2.4828 4.5803 4.2411 -2.2809 -3.8111 -1.913 -3.6092 -4.3743 -1.4105 -0.2996 1.325 1.3581 1.7046 1.789 -2.5399 -2.5182 -0.9494 0.0924 -0.1243 -0.2329 2.3682 3.8862 2.6609 5.6213 5.0183 -1.7001 -4.4222 -1.5878 -1.0652 -2.6504 -4.0479 -5.4085 0.5503 -0.3955 -0.1852 -0.2063 -0.0508 0.7426 -0.4726 -0.2877 0.615 -0.5726 -0.3004 -0.1389 -0.0257 0.0151 -0.1579 -0.2282 0.0442 0.1271 0.927 0.1557 0.1972 -1.4786 0.8325 2.2835 -1.5728 -0.4173 0.7774 1.6891 0.4178 -1.3536 0.6207 -1.1391 1.4925 -0.2703 -1.4987 -0.5701 -1.227 0.5451 -0.555 0.0285 0.1619 0.2131 0.2851 -2.3908 1.722 2.3678 2.4833 3.0755 -2.5459 -0.4909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00315DE300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195528327343064071 10483366 6 18270100384947666751 10940486 97 18334303033188188036 11036077 51 18265052436126395705 11056379 131 18411990152397497198 11227688 84 17543365198877026630 11796584 16 18270120098900191702 11991303 11 18188486874547988125 12107183 9 18053402165162241619 12788726 201 18335973208287470923 12988421 55 17909554956326617609 138480 1 16465583760397311599 14251757 5 18341329985977987560 14659021 117 18336818805748995074 14790565 3 17761775065966691816 14844126 61 18410294713614438939 14866123 147 18411420614122772051 15042514 8 18410578405242777273 15131766 46 15649627797580217684 15230672 131 18050010987797538878 15250474 111 18261663784793417498 15927050 60 18196089937314265759 16087824 20 18411699860702656493 16628084 112 18118108192079907215 1813 80 17839767076599759903 20101258 96 18339368594398551833 21133410 171 17544135776061155490 21133410 58 17693079078703487327 21703447 108 18197484341670775032 23559900 14 18339349868594777488 23598288 3 18336844068461871293 23728640 28 18337674109767776137 249999 5 17259348765616724425 255183 313 18199485302688703345 3383291 50 18411698743182653235 3610482 184 17968962815821589798 4073 2 18336830802304646466 44062 13 18413109433844197254 4409770 3 18408603643968447165 4616759 239 18057586713153896832 463206 1 17974008654506708010 484985 159 18409163346531317751 508706 21 18201443545461031558 5104073 3 18413106169959495720 5309563 4 18122347045053561458 58260988 114 16661512669349130865 5924683 9 18412821400188701102 59755656 520 18265325123679517253 613672 6 17978206576773542106 6431902 208 18262519320661688114 6700243 42 17770258039115373948 70251023 43 17833264603846948787 77188 2 18051413165226857589 7970288 3 18050848024592831990 9981440 41 18049167661851364705 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.27 12.67 6.42 1.16 34.36 1.94 0.26 -6.84 -0.15 -11.99 -0.02 -0.87 -1.22 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1103.547 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 53 36 26 15 46 8 45 21 12 39 20 42 11 40 10 19 31 35 25 28 43 13 41 5 44 18 50 38 17 48 27 14 34 51 29 23 4 33 37 24 9 30 49 7 3 22 47 2 16 6 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 0.28 11 0.37 12 0.41 14 0.31 15 0.62 17 -0.15 18 -0.15 19 -0.14 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 3 -0.87 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.62 50 0.15 6 0.27 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 cation 1 3 donor 3 3 4 12 cation 3 4 5 15 cation 6 1 2 6 7 9 10 rings 6 13 14 17 18 20 21 rings 6 16 19 22 23 25 26 rings 6 4 5 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 3