49719832 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 26 27 28 29 30 31 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 11 14 14 14 14 16 17 17 18 18 19 11 13 16 19 12 15 10 13 13 15 26 8 9 20 21 10 22 23 12 24 25 11 12 15 16 27 28 17 18 29 19 30 31 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 26 27 28 29 30 31 -1.98 5.5377 -5.0868 1.7542 -1.2288 0.5011 -4.7363 -3.3997 -5.457 -2.599 -3.1711 -4.5831 -0.7924 2.9216 1.689 4.1604 4.3706 5.6796 6.4201 -4.5471 -5.3835 -3.5862 -2.8462 -5.7641 -6.3557 0.5991 2.745 3.0526 3.6244 6.059 7.437 -1.7026 -0.3371 -1.8079 0.9741 0.7173 -0.9581 1.8257 1.968 0.5117 0.7229 -0.4972 -0.7219 -0.5108 -1.1176 -0.2276 -0.4078 0.2315 0.7868 0.5508 1.8541 2.6779 2.1499 2.8275 0.51 0.4211 -1.9551 -1.9721 -1.5207 0.2993 1.3316 0.8572 0.1783 -1.0151 0.5512 -0.7511 -0.3715 -0.2409 0.3797 -0.3663 0.0389 -0.2193 0.0737 0.2735 -0.1837 -0.4803 -0.5128 -0.0002 1.2018 1.2906 0.1533 1.4611 0.1442 -1.4311 0.0267 -1.0133 0.6587 -0.0657 0.1847 -1.4917 1.9833 2.1452 -0.0473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F6AA1800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.7315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340480166911504856 10912923 1 17312825983022500982 11315181 36 17967254225553206701 11796584 16 8286202747423418308 12107183 9 17465649096894964424 12236239 1 17458062672937751622 12390115 104 18200042733260865833 12403259 415 18060419123177546890 12507557 5 18408042909891141789 12596602 18 17894627063318169048 12616971 3 16732995218953229455 12730499 353 17918279749329370110 13073987 5 18335702706509271610 13403585 85 18411697703410307249 13533116 47 18271526373813622894 13685833 64 12107792890963435409 13914758 101 16081356433301349383 14251732 16 18337673121788102304 14251764 18 18040158426934319683 14341114 176 18131635595231342104 14933364 13 18343867719176180964 15042514 8 18192999438099743363 16079462 125 18272642429101171368 17844677 252 17560808697253183624 1813 80 16226052146025922958 18927931 339 18409734001977639447 19489759 90 18333731316857608355 20281389 69 18408884005973589096 20645477 56 18202280307757705831 20645477 70 17060348375338198190 21033648 29 17917699215330978616 220451 1 16153432748674569370 2303208 19 18059870458217202982 23402539 116 18335135410571010847 23557571 272 18342469131352545614 23559900 14 18411133671378523273 2916195 48 18272927228477365520 300161 21 18333726888466887671 34797466 226 18059026085274915612 3545911 37 18272654541325515222 4073 2 18187932820047135226 4214541 1 18408888429773891389 441001 317 18272371932451181713 5104073 3 18337676295632226379 542803 24 14764630810984166750 67856867 119 18041566965169032948 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.01 16.24 1.65 0.94 10.71 0.1 0.11 2.94 2.43 -2.23 0.07 1.11 0.08 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 784.47 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.2 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 42 51 43 24 27 40 55 38 35 52 21 28 41 14 25 48 46 53 34 22 19 39 37 32 54 50 8 18 30 10 15 44 31 45 2 7 17 12 16 20 49 29 23 36 26 6 47 11 33 13 5 4 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 0.05 11 -0.05 12 0.59 13 0.44 14 0.24 15 0.57 16 -0.14 17 -0.15 18 -0.15 19 -0.11 2 -0.08 26 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.57 6 -0.49 8 0.18 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 5 10 11 13 rings 5 2 16 17 18 19 rings 6 7 8 9 10 11 12 rings 19 0 0 0 0 0 0 0 1 18