4375 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 8 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 17 17 17 16 7 8 18 12 13 16 17 25 6 7 9 8 10 12 11 13 19 14 20 15 21 22 16 15 23 24 26 27 28 2 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 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 3.2996 -1.7069 1.9567 4.3484 -0.4502 -1.8285 -0.4087 -2.5875 0.7639 -2.5013 -3.9871 0.7887 1.9209 -3.9006 -4.6304 3.2185 5.7045 -1.9785 0.7778 -1.9461 -4.5564 0.8463 -4.4219 -5.7168 4.2179 6.0628 6.323 5.7454 1.8986 -1.778 -1.3497 -0.1693 0.065 0.4495 -1.3289 -0.7216 0.7695 1.6893 -0.7163 -2.0325 0.0019 1.7105 0.5243 0.6572 0.3303 -2.7515 1.8535 2.623 -1.6398 -3.113 2.664 0.5626 -1.1762 0.3882 -0.3709 1.3205 0.0091 0.0031 -0.0023 -0.0079 -0.0015 -0.0008 0.0006 0.0022 -0.0039 -0.0028 0.0038 0.0001 -0.004 -0.0014 0.0021 -0.008 0.0117 0.0051 -0.006 -0.0054 0.0063 0.0016 -0.0029 0.0033 -0.0417 -1.019 0.5766 0.4718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000111700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.3262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17545884192638049098 10608611 8 18337389327745537477 10967382 1 18410575063473247941 11578080 2 16662883618478026326 12236239 1 17821728347411814400 12346645 44 18409448068376092675 12390115 104 18128553591035019513 12403259 415 18342451560610247736 12644460 14 18114462241275503210 13140716 1 18121509209098263619 13214271 11 18335139808717677031 13380535 76 18410013234316653179 13583140 156 16805317804031169705 14251764 18 18260260855395733106 14897335 6 18411135818613985023 15042514 8 18193842771781069627 15196674 1 18410855412904782951 15442244 35 18050848814776169291 15536298 74 18342177704799778078 16945 1 18410295852187031823 18186145 218 18200884967430479581 200 152 17775564243222398815 20510252 161 18343024363656080297 20645477 56 18411983567653514828 20645477 70 18130227034420344511 21267235 1 18410019857187735691 21501502 16 18339355258920632507 21524375 3 18410293614081796202 23366157 5 17897451592583857514 23402539 116 18271800241796110540 23402655 69 18271800160777359229 23559900 14 18273495672442869080 2748010 2 18265339417504244551 2916195 48 18059563733407249616 3004659 81 18334583400664319878 335352 9 18410573968462218780 351380 180 18342174483800990404 3545911 37 18410013217384398533 366044 4 18410855468845015314 4214541 1 18410855468807988036 474 4 17676775356849966196 4990 188 17989213633313014478 5104073 3 18263648377231622979 58051976 378 18341894052395844397 6138700 20 18266745684740500718 6430166 295 18410291411111577072 69090 78 18272930544065647391 7364860 26 18268712697308273078 9709674 26 18412269432213987335 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 329.04 9.6 1.89 0.6 6.69 0.18 0 -3.33 -0.02 -0.49 0 -0.04 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 735.476 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 -0.15 11 -0.15 12 0.16 13 0.4 14 -0.15 15 -0.15 16 0.54 17 0.3 18 0.27 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.37 3 -0.62 4 -0.73 7 -0.15 8 -0.15 9 -0.15 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 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 5 2 5 6 7 8 rings 6 3 5 7 9 12 13 rings 6 6 8 10 11 14 15 rings 17 0 0 0 0 0 0 0 1 5