3085829 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 34 35 36 37 38 39 40 8 8 8 8 8 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 21 21 21 22 22 22 13 21 12 33 19 22 20 37 20 7 8 23 24 9 25 26 10 11 14 15 12 20 13 27 16 16 17 28 18 29 30 19 31 19 32 34 35 36 38 39 40 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 4.377 4.2186 -6.3158 1.3656 0.8989 0.0805 -0.7633 1.5525 -2.2487 2.1949 2.2858 3.5704 3.6614 -2.872 -2.9622 4.3036 -4.2449 -4.3351 -4.9764 1.4331 5.7794 -7.0032 -0.1307 -0.2568 -0.4704 -0.5404 1.7929 -2.3102 -2.4695 5.3693 -4.7389 -4.8421 3.5956 6.1891 6.2818 5.9878 0.8503 -6.9604 -6.6451 -8.0576 2.5461 -2.19 0.5662 -2.8006 -2.7296 0.2928 0.4673 0.2308 0.4937 -0.9847 1.4173 -1.0136 1.3884 1.7052 -0.6943 0.1729 1.7293 -0.6701 0.5418 -2.2288 2.4439 -0.6838 1.1276 -0.5909 1.392 -0.337 2.3696 2.6347 -1.6424 0.0857 2.6763 -1.6287 -2.934 3.4585 1.8647 2.0561 -3.6353 -1.1462 -1.3562 -0.4775 -0.1112 0.3706 -0.2967 -1.3153 0.9081 -0.5775 0.6994 -0.3279 0.4325 -0.0918 -0.3344 0.1377 -0.1048 0.1794 0.4463 0.1311 -0.0663 0.2004 -0.0558 -0.0837 0.1307 -0.2709 -1.261 -1.1334 1.215 1.4127 -0.5151 0.1672 0.6428 0.3159 -0.2661 0.2228 0.3466 0.0894 -0.6516 1.1336 -1.3025 0.7211 -1.058 -0.4821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F160500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17977383833767105170 10595046 47 18341612599479623377 10835480 77 18335413552970104661 11370993 70 18407478860188599083 12107183 9 17547575877550288041 12236239 1 18060420205156104973 12788726 201 17203336572516920529 13167823 11 18340765949508187455 13533116 47 18411698768503947137 13631057 29 17986950954843514791 13836976 161 18411422812855721486 14528608 73 18412829096401038404 146900 427 18059862787247246537 15196674 1 18409450293142895227 15375358 24 18186806868041009067 15961568 22 17822015332542332444 17492 89 18127413341811200511 17834072 33 18412824673106657551 17844677 252 18339367357601159025 18335252 98 18262805185342382163 18681886 176 18272083856305110914 19377110 9 18059584564067070737 200 152 18272367547437148449 20028762 73 18270676468168066078 20157964 124 18408885148297713773 20554085 129 17845925356156223984 20645477 70 18340488872187812255 21049683 118 18051387837989167984 21065198 48 18342181033526169545 21197605 99 18338521949266272443 21267235 1 18339651044554378031 21315763 129 18336543794318210657 21709351 56 18339074874585813214 22224240 67 18337386153648869016 23557571 272 16588304917550215919 23559900 14 18124875659851381323 239999 70 18272093742924213518 3004659 81 18335421223031881265 335352 9 18410298017573028068 33824 294 18335421248939003914 34797466 226 17917721218164014861 3545911 37 18408044030550584381 4073 2 17968383441132701803 4214541 1 18337391518337256817 42630746 31 18411981360631083948 4325135 7 18342174501044306261 4340502 62 18409449219115994178 474 4 18333735744816247400 5104073 3 18334583408325749241 5283173 99 18115298957146059725 5486654 2 18341618178209767132 59755656 215 18408047303689794860 6327066 14 18193277623178939356 67856867 119 18410288073505211512 7495541 125 17774995804643775441 8272917 22 18340773650052265908 9709674 26 18338244752134640595 9971528 1 17749112175222750604 9999458 23 18334014965510186286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.4 14.33 2.74 0.77 14.51 0.9 -0.04 -5.02 -0.44 -3.65 -0.08 -0.03 0.22 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.788 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 14 17 11 15 19 2 10 4 18 16 20 7 3 8 5 13 9 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.09 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.63 21 0.28 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 37 0.5 4 -0.65 5 -0.57 6 0.14 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 19 rings 22 0 0 0 0 0 0 0 1 13