948125 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 32 16 8 7 7 7 7 6 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 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 18 18 19 10 14 17 17 20 29 14 20 6 20 30 31 32 8 10 13 9 21 22 11 23 24 12 12 15 16 14 17 18 25 19 26 19 27 28 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 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 32 -0.1556 -2.0088 -3.4824 -2.7807 -5.0642 -5.3311 0.2646 1.0463 2.4226 0.9245 3.133 2.389 -1.154 -1.5186 4.5331 3.0706 -2.2113 5.1959 4.467 -3.7398 1.1822 0.5044 2.299 3.0423 5.1137 2.5393 6.2816 4.9871 -4.2808 -5.817 -6.1855 -5.533 1.7532 -2.8074 -1.029 1.2351 0.696 2.0264 -0.7759 -2.0524 -1.926 0.4421 -0.62 0.5654 -0.6062 0.726 -0.5714 1.7684 -1.6018 0.6336 1.7986 0.3453 -2.2888 -2.8875 -1.9841 -2.7779 -1.4705 2.6974 0.6653 2.736 -1.6558 0.0176 2.2542 2.2004 -0.0763 0.2337 0.0855 -0.0679 -0.0456 -0.211 0.0783 0.1771 -0.5008 0.0224 -0.193 0.0243 0.0654 -0.0252 -0.2065 0.2499 0.1358 0.0187 0.2476 -0.0126 1.2403 -0.2781 -1.5902 -0.1963 -0.3956 0.4371 0.012 0.4239 0.127 -0.0698 0.2954 -1.1947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E779D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.0576 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.361 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18409165528316031885 10411042 1 17473263657041410218 10608611 8 18411135848741949128 10616163 171 18339644558969320238 10967382 1 18410856529917948834 11132069 177 18335419110040022192 11471102 20 18341894078429255604 11578080 2 16807841050131218710 11595378 159 16588575414285010820 12236239 1 17704070668732669341 12403259 415 18128257977231464960 12403814 3 17530678814640312013 12500047 106 18412542145583488387 12788726 201 17631737045383297441 12969540 114 18188472598377110165 13140716 1 18410284848448917954 13214271 11 18340485672363369254 13544592 145 18340779134752130270 13675066 3 18114189648206556225 138480 1 17690280408850252643 14790565 3 18196095435125696625 15196674 1 18410856589878776870 15219456 202 18412266155290629142 15375358 24 18411982468142055991 15536298 74 18342741819095200150 16945 1 18340211765461801850 17980427 23 17750796739085377172 18186145 218 18187639224176245214 19784866 170 18334579048622479225 200 152 17846778524505184863 20645477 56 18334295357780357973 20645477 70 18059859428651314758 21267235 1 18410583910831837450 21279426 13 18339925896306188893 21304253 335 18334864883170733709 21421861 104 17823124632589784834 22182313 1 18268732613061114167 23227448 37 18411417345056385615 23402539 116 18341606036004412020 23402655 69 18272647922559314117 23557571 272 18269846457020760406 23559900 14 18413670202096760942 2748010 2 18338806705433934310 293599 30 18336547127724548301 335352 9 18410856521639400438 34934 24 18410570682348234143 350125 39 18192150399999559028 3545911 37 18411140238008758020 3680242 22 18263360304974252818 4214541 1 18410856589715155656 474 4 18040722488841366900 495365 180 17632281402855583248 5104073 3 18408886243403449443 543358 83 18341335483361662962 59755656 215 18339929221317679846 633830 44 18409443726370008486 69090 78 18411697677719559711 7364860 26 18269557152688129054 77779 3 18411139177473426872 8272917 22 18201160944928289918 9709674 26 18341337746794104030 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389.65 10.14 2.44 0.63 2.5 0.66 -0.01 -4.34 -0.27 0.48 0.05 -0.12 0.02 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 864.626 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209.6 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 28 1 -0.08 10 -0.01 11 -0.14 12 0.05 13 -0.09 14 0.17 15 -0.15 16 -0.15 17 0.72 18 -0.15 19 -0.15 2 -0.57 20 0.56 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.49 30 0.4 31 0.36 32 0.36 4 -0.58 5 -0.46 6 -0.71 7 -0.18 8 0.18 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 5 1 7 10 13 14 rings 6 11 12 15 16 18 19 rings 6 3 4 13 14 17 20 rings 6 7 8 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 9