256618 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 8 8 8 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 15 19 31 19 6 7 15 15 29 30 8 9 11 12 10 20 13 21 14 19 16 22 17 23 14 24 25 18 26 18 27 28 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 1.6035 -5.0441 -4.2186 0.7864 -0.2023 -0.3634 2.0647 -1.5956 -0.2805 -2.7448 2.0394 3.1847 -1.4298 -2.6619 0.7954 3.2566 4.4018 4.4378 -4.0295 -1.6721 0.6294 1.1664 3.1862 -1.3689 -3.5318 3.2881 5.3208 5.3858 -0.7927 -0.2961 -5.9057 -2.8635 0.7437 -1.2531 -0.6878 -2.6711 0.0919 0.0012 -0.4046 1.3675 0.3745 1.1999 -0.608 2.1468 1.6503 -2.127 1.8552 0.0472 1.2789 -0.142 -1.376 1.7713 1.6437 -1.5425 3.1316 2.2886 2.804 -0.397 1.7876 -2.1105 -3.6774 0.3858 0.4006 0.2777 0.9834 -0.128 -0.9643 -0.2591 0.0673 0.1662 -0.8172 0.0333 0.7119 -0.4091 -0.95 -0.5248 -0.1726 0.8986 -0.2224 0.4315 0.4771 0.6479 -1.2531 1.1773 -0.9581 -1.4042 -0.6515 1.4264 -0.5936 0.5794 -1.5688 -1.0549 0.5808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003EA6A00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.6827 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18411415112058610881 10493431 412 18269271446925947848 10608611 8 18191863431448544517 10906281 52 17968961746185270333 10922049 32 18413109476519661094 11132069 177 18333732442123403841 11578080 2 16155943886945351606 12236239 1 16200433563262713425 12403259 415 18410570674222789652 12592029 89 18409728431172792362 12715332 25 18130783452345472422 13140716 1 18119811558296206497 13214271 11 18334855030932104421 13583140 156 16952220266815592580 14223421 5 18263642870735421469 14787075 74 17987232420765781161 14790565 3 18337401550880363196 15219456 202 18264204716850670765 15309172 13 18412258454271901108 15375358 24 18259983756610843185 15490181 7 18339625798815655646 16945 1 18338220613932646796 18186145 218 18060415820426979908 19591789 44 18411136918347412294 19784866 170 18334860511078395265 20261772 1 18338519762705276003 204376 136 18341894133847060042 20645477 56 18269264824508416080 20645477 70 18129934564479804341 21501502 16 18120933897828160877 21524375 3 18412262844050380390 22079108 93 17774435104836427281 221490 88 18193280697958460326 22224240 67 18341610473101222249 22854114 59 18412826897425236121 23402539 116 17967809474925691291 23557571 272 17386570150598822901 23558518 356 17834663178157428570 23559900 14 18042404625504106638 25 1 18131067134898241828 2748010 2 18264200314350911116 3323516 105 18270689662480737406 33824 294 18410573968193407435 34934 24 18334288748247572071 350125 39 18337111155640680558 3524813 1 18412821400120408752 474229 33 18336546105010557462 495365 180 17983267388478382317 5104073 3 18335983047709412825 633830 44 17988926656246249396 6442390 28 18410294756854463274 69090 78 18271802471063485014 7364860 26 18196368113739943950 81228 2 17691382523554601650 9709674 26 18193272984312929663 9999458 23 18407762543152734582 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 363.44 8.38 2.51 0.9 2.3 1.35 -0.02 -2.16 2.01 -0.5 -0.29 0.1 -0.12 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 792.028 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 35 24 8 37 23 31 25 38 36 26 13 16 40 6 10 14 42 39 12 15 2 44 28 30 41 7 3 43 21 5 27 22 20 9 1 34 11 19 29 33 32 17 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.37 31 0.5 4 -0.29 5 -0.8 6 0.12 7 0.12 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 2 3 19 anion 6 6 8 9 10 13 14 rings 6 7 11 12 16 17 18 rings 19 0 0 0 0 0 0 0 1 2