8305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 5 5 8 8 9 9 10 11 11 12 12 13 13 14 15 15 17 17 18 18 10 14 16 19 6 7 8 9 10 11 12 13 15 14 20 17 21 18 22 16 16 23 19 24 19 25 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -0.9315 -3.622 -4.8565 5.2875 0.316 0.4367 0.1899 -1.1446 1.7043 -1.6604 -1.7473 2.1801 2.3368 -2.8993 -2.8124 -3.4318 3.2884 3.4452 3.921 -1.3341 1.6988 1.9914 -3.2274 3.6472 3.9286 -2.6212 2.5774 0.9926 1.5909 -1.0482 -2.482 -0.5366 -0.4915 -0.3125 -1.1816 0.6613 0.9166 -0.9535 1.1369 -0.7059 0.4534 1.5051 -0.3652 0.8641 1.2087 1.436 -1.9119 -1.2398 2.4641 -0.8761 -1.2544 0.9203 -1.6161 -1.4506 1.2811 1.0567 2.6398 0.4448 0.5201 -0.6388 0.921 0.9762 -0.5452 0.2946 -1.2652 -0.7985 0.367 -1.1545 -0.6982 1.7637 1.8001 -0.9194 -2.1179 0.7319 -1.9833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000207100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.9955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.315 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18336536171015193085 11046707 91 12247412180636331836 11640471 11 17968637402485694634 12173636 292 18273206500320385365 12363563 72 13973967601498879656 12507560 40 13407338678113263212 12788726 201 17972312090653000587 12824470 246 11815629553287321582 12892183 10 13262398873285844192 13544653 18 11455884737530920328 13675066 3 13912592914646002428 13994607 96 17896335759805654004 14142880 1 16951124113730870871 14251764 38 17465106342332294204 14341114 328 12179854887421905052 15342168 16 17313098661637203343 15475509 35 10517690260918099573 15534591 1 18334299781285443179 16752209 62 17703209729937893479 16945 1 17988638652966656642 1813 80 11599727319621500480 18186145 218 18114469980816918018 19784866 240 13254799066173484925 19862831 5 17989204854188871008 200 152 15985116236103379044 20361792 2 13254799057330238842 20671657 53 13470682667970378339 20871999 31 17775568641253326013 21524375 3 18335132064258750203 21713013 43 16630242601478175189 21731228 192 15430034378978731568 22393880 68 17703513268209291316 22907989 373 17758412038118191422 23366157 5 17909264681594478423 23402655 69 18271814505825839332 23419403 2 16383667494228728091 23526113 38 15984526918844983683 23557571 272 17841694502971234843 23559900 14 17560508625252717320 25 1 18335148553028355842 2637199 183 18340774736657853651 27216 239 15936693765053416013 2748010 2 16909716621930113323 3082319 5 17989488519667552340 4028521 119 18409727387031444036 474 4 18113056038654290068 49207404 50 14996284682415100497 495365 180 16154818017688283475 633830 44 18263092023751913913 81228 2 16155983752968787538 90316 7 11314307218208494663 9981440 41 17977089477908369016 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 390.6 8.95 2.39 1.81 3.3 0.44 -0.43 -6.39 5.78 -0.99 0.01 -0.02 0.13 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 792.955 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 230.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.18 4 -0.18 5 1.32 6 -0.65 7 -0.65 8 -0.01 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 6 acceptor 1 7 acceptor 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings 19 0 0 0 0 0 0 0 1 1