25541630 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 16 8 8 8 8 7 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 1 2 2 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 3 4 7 16 15 21 14 8 14 25 9 10 9 12 23 13 24 14 15 17 13 26 27 18 28 29 30 19 31 20 32 20 33 34 22 35 36 37 38 39 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 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 4.5791 -2.3991 3.9917 5.7336 -1.466 -0.3562 3.3374 1.0051 1.9971 3.6858 -2.768 1.3535 2.6939 -1.4852 -3.1833 5.0262 -3.5855 -4.4158 -4.818 -5.2332 -2.5091 -1.184 1.717 4.7234 -0.5186 0.6446 2.9666 5.8098 5.4001 4.1486 -3.2738 -4.7934 -5.455 -6.1961 -2.7394 -3.2917 -0.8997 -0.387 -1.2347 -0.9055 -1.3249 -2.2169 -0.7792 2.2935 0.5158 0.1727 0.7769 -0.0841 1.2906 0.7166 1.8948 2.1518 1.2542 -0.5537 -0.2431 1.4902 -1.0504 0.9933 -0.2768 -2.7386 -3.3775 -0.9499 1.5142 -0.3208 2.6067 3.0229 -0.8757 0.7741 -0.2536 2.4811 -2.0199 1.596 -0.6601 -3.023 -3.1136 -3.1262 -3.0018 -4.4657 0.5983 -1.028 0.8361 -0.2799 -0.9322 0.1233 0.0121 -0.1692 0.3006 -0.746 0.1767 -0.9272 -1.2155 -0.2548 -0.2232 2.1874 1.0008 0.201 1.4252 1.0251 -0.8766 -1.234 0.8955 -0.977 0.6804 -1.3252 -1.8043 2.61 2.0556 2.8366 1.3211 -0.1096 2.0659 1.3501 0.158 -1.5452 -2.2612 -0.5834 -1.1383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0185BBFE00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.1955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18198069277028956703 11045977 3 17417804054887025130 12107183 9 18047760286577414825 12236239 1 18409738377879303417 12422481 6 18265339404350336875 12553582 1 18260541213137627678 12596602 18 17847058887438878978 12633257 1 18202005447146630085 13167823 11 18408889555039537512 13551218 46 18337112276474586403 13583140 156 17987210331992006216 14739800 52 17845089760930435384 15238133 3 17632028467515081297 15250474 111 18340202015580539886 15375358 24 15698284403886860633 15537594 2 18188219791969502828 16110190 28 18411702110283960860 16120349 306 18341601595072317811 17857418 61 18260264148691429488 1813 80 17603591798601785076 19377110 9 18336261366312746608 20028762 73 18335138708737304842 20261772 1 18410012130668099362 20281475 54 18338796831140519085 20554085 129 17273977948533819833 20645477 70 17531250573735388840 21267235 1 18260278433731595832 23366157 5 17908421703826037321 23503953 91 18343582953737732456 235170 7 13912322348400953258 23559900 14 16660655097608767168 23596394 208 14346067603931710688 23728640 28 18201722907445798087 25147074 1 18263081192498644812 2838139 119 12677251885356481947 338550 245 18411426102732527238 351380 3 18114181917545024402 5104073 3 18409454716854008121 5281201 14 16225766332831322572 5364581 5 17629459046838799664 5385378 56 17914352177941249921 5924683 9 17417518233329915183 602551 16 18130503115255344754 7064713 232 18201721734423308395 7970288 3 17749384849743134434 9953998 17 18201140123665200674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.14 12.15 2.83 1.4 4.18 1.87 -0.42 2.05 -5.36 -0.85 1.32 0.63 0.01 -2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.61 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 9 13 31 43 36 50 23 10 26 19 32 33 22 12 15 25 4 35 51 20 28 16 37 39 41 45 48 42 29 46 3 11 24 47 49 21 17 8 30 40 34 6 14 44 5 2 18 38 7 27 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.2 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.54 15 0.08 16 0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.57 6 -0.55 7 -0.01 8 0.12 9 -0.15 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 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 15 17 18 19 20 rings 6 7 8 9 10 12 13 rings 22 0 0 0 0 0 0 0 1 2