188928 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 33 8 8 8 8 8 8 6 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 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 18 19 20 20 7 12 14 30 12 17 31 19 32 21 33 8 10 22 9 23 24 11 13 15 16 12 14 17 25 18 19 26 20 27 18 28 21 21 29 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 7 1 8 10 22 3 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 33 0.073 -4.0525 -1.5799 -5.0038 4.6683 6.0441 0.4318 -0.3173 -1.7831 1.93 -2.2146 -1.2316 -2.7279 -3.5797 2.6221 2.6213 -4.0887 -4.5133 4.004 4.0032 4.6946 0.1543 -0.0838 -0.0448 -2.4041 2.0989 2.0934 -5.5736 4.5286 -3.3205 -5.8954 5.6141 6.3488 -1.3011 -2.0871 -2.8439 2.4622 -1.1608 0.6432 0.0787 0.996 0.7281 0.2265 -0.5698 -1.6706 1.7435 -0.8454 -0.5414 1.1314 1.4687 0.1773 -0.4045 1.2685 0.5005 0.2845 2.0455 0.7911 2.7516 -1.2429 1.7369 -0.0392 1.9778 -2.6822 2.096 -0.937 1.3123 -0.2869 -0.4772 -0.1748 0.4771 1.5879 -0.0181 -0.5392 0.4218 0.2589 -0.3978 -0.0413 -0.1803 0.4428 -0.1728 0.5393 -1.2039 0.3065 -0.0029 0.6701 -1.0731 -0.1362 -1.5824 0.2071 1.4647 0.6901 1.1842 -1.9359 -0.1103 -1.7071 -0.702 0.3467 1.5418 -0.6549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002E20000000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6269 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18408600370754734155 10411042 1 17837208543524440783 10616163 171 18338802324551831926 10912923 1 18187643622048689456 11315181 36 18260829349555912372 12107183 9 17974843974210693378 12236239 1 18333732429623435452 12390115 104 17987253165848347697 12403259 415 17632573881216655448 12403814 3 17967249789268955493 12670546 56 18334288803628622268 12788726 201 18046913954544919427 13140716 1 17981612868624063827 13167823 11 18333450962809475994 13583140 156 17131826573539071942 14739800 52 18197770210589277928 15042514 8 18196095662890974927 15196674 1 18412265008307670254 15375358 24 17704073992805170060 16752209 62 18342735264585184031 17349148 13 18342736338342429862 17980427 23 18411703209664233725 1813 80 16950851297814398318 18681886 176 18343022242295689636 19489759 90 18202282515286363381 200 152 18113896095554929830 20511986 3 18189036724909028748 20715895 44 18047749309031473997 21033648 29 16845283943588494978 21065198 48 18334292085152317994 21267235 1 18336837492803630742 23402539 116 18343298175904804149 23557571 272 17846224379313861278 23559900 14 18059586732856587638 2838139 119 17314493861111919213 300161 21 18335415768761324108 345986 75 17605818249877815720 34797466 226 17489595605397036556 350125 39 18412267268330893097 4214541 1 18411139151455937172 474 4 17387701741611990028 495365 180 17274539807112101022 5104073 3 18333730234489122040 559249 180 18410009914676114094 573450 72 18409725166475082779 67856867 119 18263362650164156572 7064713 232 18339920420355034400 7226269 152 18060421287414244961 9709674 26 18342466958062742246 9981440 41 18410862057589046595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 11.58 2.14 0.93 6.32 0.58 -0.04 -2.97 -1.18 -2.55 0.03 0.87 -0.03 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 882.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 7 8 3 12 9 4 13 14 10 2 6 1 15 11 16 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.43 10 -0.14 11 0.09 12 0.63 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.42 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 15 16 19 20 21 rings 6 9 11 13 14 17 18 rings 21 1 0 1 0 0 0 0 1 250