70491029 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 10 39 10 19 54 19 6 7 8 24 7 9 25 10 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 40 41 19 42 43 18 44 45 20 46 47 21 48 49 22 50 51 23 52 53 55 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 8 24 3 1 6 5 7 9 25 3 1 7 5 6 10 26 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -5.4844 -3.5269 3.0251 1.5145 -3.1794 -2.3277 -3.7975 -2.9944 -1.8044 -4.2338 -2.3866 -1.6129 -1.0165 -0.6052 0.0179 0.795 1.3732 2.4532 1.7794 3.8144 4.8338 6.1853 7.1778 -3.4666 -1.6266 -4.4276 -2.4028 -3.9826 -2.4861 -0.8593 -2.2956 -3.0655 -2.58 -1.2933 -0.6495 -1.1195 -0.5526 -0.9737 -5.7679 -0.305 0.1325 0.7792 1.1603 1.2525 1.7139 2.1182 2.5622 4.1777 3.7016 4.9602 4.4551 6.5773 6.0548 3.6687 6.8306 8.1371 7.356 0.128 1.1604 2.3314 3.6652 -0.9913 0.2421 0.327 -2.0755 0.8319 0.5894 -3.341 2.3545 -3.1113 2.8473 -2.52 2.2624 -2.3413 -1.763 2.8435 -1.6083 -0.9606 -0.7699 -0.1007 -1.3915 0.3308 0.7837 -1.7206 -2.3374 0.617 0.3425 -4.101 -3.7501 2.8313 2.7026 -4.0745 -2.4603 3.9418 2.6246 0.3046 -1.5477 -3.1831 1.179 2.4763 -1.6812 -3.311 -0.7848 -2.4102 -2.5911 -0.9919 -1.5858 0.0111 -1.7434 -0.167 2.699 0.8915 0.0243 -0.6918 -1.3933 -1.9677 0.0437 -1.003 0.5937 0.5214 0.2308 -0.4571 1.7786 -1.151 0.149 1.7176 0.7935 0.6735 -0.1683 0.8529 0.5214 -0.3975 -0.1366 0.2844 -0.6547 0.0342 -0.8656 1.5596 -0.2984 0.9889 -1.3078 -0.8548 2.6122 2.0397 -0.6363 0.9073 1.5156 2.7077 1.1697 1.6697 0.7384 -0.3352 -2.3156 -0.5483 -1.0341 0.6971 1.8632 1.3895 0.9053 -0.7648 -1.2766 0.6077 1.1845 -1.5471 -0.9938 0.3512 0.9407 -0.5988 -1.1721 -0.3531 -1.7699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04339B9500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.5624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18268722606546781486 10871710 139 18126007066117138329 1100329 8 18411426136823097299 11513181 2 17700703861012548086 12539773 59 17489031427346225817 13615921 28 18202845469577235973 13911987 19 18338789014833173775 14931854 50 18339636733501652975 17492 54 18337387145432789434 18336668 15 18187372068783939020 20765182 5 18341338816646694280 21304303 64 18189903007249938245 23559900 14 18342171223978945920 3729539 64 18409725141354151375 4280585 95 18408877439437910328 463206 1 18340778116876737456 484989 97 18265047111016399255 508706 21 18188758578094285206 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.85 11.94 4.6 1.36 18.75 1.08 -0.1 -2.26 -4.99 -0.1 0.56 -1.41 0.67 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.653 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.5 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 28 76 68 44 10 35 63 2 51 46 5 16 65 21 37 6 45 69 54 31 18 25 8 34 22 60 47 42 4 14 55 48 61 72 71 30 49 70 53 26 50 43 67 56 41 13 59 29 20 27 74 40 11 75 24 64 36 19 52 73 17 7 12 39 57 66 32 15 9 23 33 3 62 58 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.72 16 0.06 19 0.66 2 -0.57 24 0.1 25 0.1 26 0.1 3 -0.65 39 0.5 4 -0.57 5 -0.19 54 0.5 6 -0.19 7 -0.1 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 1 2 10 anion 3 3 4 19 anion 4 9 12 14 16 hydrophobe 23 3 0 3 0 0 0 0 1 1