6918537 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 7 38 17 6 16 37 17 18 19 22 10 11 12 10 13 14 11 13 15 23 12 14 15 24 25 26 27 28 29 30 31 32 33 34 35 36 17 39 40 20 22 41 21 42 43 21 44 45 46 47 1 1 2 1 1 1 1 1 1 3 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 8 11 13 15 23 3 1 9 12 14 15 24 3 1 18 4 20 22 41 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 41 42 43 44 45 46 47 -3.4518 2.1725 -0.3537 3.0675 5.3956 -1.7055 -3.3011 -3.3948 -4.1679 -1.8743 -1.969 -2.7393 -3.5483 -4.3188 -4.4095 0.6392 2.0229 4.4662 2.9375 5.1839 4.3627 4.9858 -3.5755 -4.8945 -1.6709 -1.195 -1.8413 -1.2913 -2.5691 -2.6343 -2.8496 -4.5507 -5.34 -4.1734 -5.4309 -4.3205 -0.2486 -4.3621 0.5656 0.6174 4.546 2.2985 2.4882 5.1186 6.2408 4.6446 4.4954 1.7245 -1.9599 -1.1996 0.1718 -1.0926 -0.6443 0.8614 0.7509 -1.2139 0.2822 0.1697 -1.7888 1.6637 -0.2895 -0.4014 -0.1386 -0.7377 -0.2418 1.6264 1.0271 2.148 -0.7175 1.326 -2.0317 -0.2552 1.1418 -0.4609 1.0225 -2.3881 -2.4704 2.5084 2.1109 0.1097 -0.8534 -0.0014 -1.0533 -1.8178 2.0663 0.4545 0.506 -1.0405 1.9977 1.8872 1.1099 1.071 2.2717 3.1095 2.1907 -0.2274 -0.1937 -0.334 1.8535 -0.1784 1.0724 -1.4429 -0.0621 1.0439 -1.4657 -0.0874 -0.2161 1.1564 -1.346 -0.2647 -0.2754 -0.4569 -0.3921 -0.9203 -0.2888 0.8349 -2.3579 0.001 1.9804 1.0371 -2.3553 -1.5763 0.8169 -0.9419 -0.2759 -0.1982 1.2085 2.0869 -1.3486 -2.2238 -0.9983 2.1862 -1.1786 0.6159 -1.2027 0.4134 -1.3564 -2.0127 -0.6391 0.7637 -0.7923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069918900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9182 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 68.35 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18131084718647761436 10912923 1 18409731785452286962 11315181 36 18341893008866302358 11370993 144 17458624471660602668 11405975 8 17895188879341993512 11545043 162 16225768489094698448 12107183 9 17837219177393227002 12236239 1 18059859462900081661 12507557 5 18408878538406205796 12616971 3 18412829079352778112 12633257 1 18408603635014216732 12670546 56 17676198083270127402 128620 24 16702302360300744414 13167823 11 18040428906526162626 13224815 77 18408606976166470260 13583140 156 17312821597607762232 13675066 3 16660364779388832910 14142880 1 18200319806339502001 14341114 176 17822014228808634662 14739800 52 17844234341458596984 15183329 4 18411709777438777822 15788980 27 17821725027170083450 15880784 105 17748825241189463434 17349148 13 18343021099211747248 17844677 252 17313106345692496108 18927931 339 16732988583028614903 19489759 90 17917987265544104618 200 152 18342735252090321807 21033648 29 17458613549532700948 21623110 236 18264214780154717981 22854114 59 18113901597655956108 23402539 116 16845858979400629684 23557571 272 16916801689875123708 23559900 14 15140962846557144318 268830 7 18409173216329000264 2838139 119 17969486127453960101 3268164 11 16774076263264539741 34797466 226 15769496546940682056 4214541 1 18407759239700450118 474 4 18412831256927830634 5104073 3 18260547840129812600 542803 24 18060706104207392100 633830 44 18129956584661365574 90127 26 17022902346142682364 960060 61 10015586108292914050 9971528 1 18130786716821024854 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 12.83 1.84 1.46 11.99 0.26 0.49 0.96 1.35 0.72 0.13 -1.11 0.26 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.857 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 6 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 16 0.33 17 0.57 18 0.5 19 0.3 2 -0.57 22 0.36 3 -0.9 37 0.36 38 0.4 4 -0.66 5 -0.56 6 0.27 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 5 4 18 19 20 21 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings 22 3 1 2 0 0 0 0 1 1