5748293 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 8 8 8 7 6 6 6 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 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 20 20 21 22 22 23 23 23 24 24 25 26 26 26 6 23 18 21 26 7 11 14 6 8 10 12 7 9 13 27 11 28 29 17 30 31 18 32 33 34 35 16 21 16 36 37 15 38 39 19 20 40 22 18 41 42 20 43 44 45 46 24 25 47 48 49 50 25 51 52 53 54 55 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 5 6 10 8 12 2 1 6 1 5 7 9 1 1 7 4 6 13 27 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 48 49 50 51 52 53 54 55 0.9752 -3.4655 -3.3853 2.1083 -0.7066 0.4505 1.5865 -0.1477 -0.053 -1.8216 1.114 -1.1925 1.104 3.3253 4.3503 -0.314 -1.195 -2.2754 5.6761 4.6922 -2.4861 -0.7584 2.0367 -2.9118 -2.0507 -4.6557 2.4 0.098 -0.9079 0.7229 -0.4356 -2.6779 -1.4244 0.8458 1.5424 1.1578 1.7749 3.1157 3.7536 4.4017 -0.8477 -1.6264 6.5546 5.8494 4.2233 4.9037 -0.0898 2.8899 2.3988 1.7366 -3.8859 -2.379 -5.2074 -4.5808 -5.2479 2.3974 2.2843 -0.6334 -0.0908 0.6149 1.2533 0.2093 0.241 1.7791 1.6759 -0.6326 -0.6923 -1.0161 -0.8959 -0.3226 -1.4551 2.7809 2.2208 -1.0035 -1.0675 -1.1972 -2.6539 2.9872 -2.3934 -3.119 -1.2706 0.6206 1.1552 -0.2803 2.2347 0.9495 1.3678 2.5413 -1.663 -0.6779 -0.7716 -1.8693 -1.9463 -0.8871 0.7603 3.7257 2.9989 -0.3839 -1.909 -2.0232 -0.4849 -3.2337 3.0781 2.513 4.0082 -2.8522 -4.0493 -1.2731 -2.2592 -0.6582 -0.5252 0.8 -1.08 -1.0623 -0.6602 0.1742 0.2933 -2.0621 1.5418 -0.8411 -1.991 0.0027 1.0964 -1.0549 -0.1309 0.807 1.3918 0.4967 -0.0114 1.1199 -0.2254 1.3917 0.2001 0.3564 1.1691 -1.1964 0.889 -2.6195 -2.6583 2.1627 2.148 -1.4382 -1.3907 -1.7284 -3.0003 2.1662 0.9519 -0.8178 -2.0654 -0.1498 0.9616 2.3748 0.1213 -0.5799 1.3171 2.0083 2.0238 -0.4804 1.1127 0.4592 0.2358 1.6232 -0.2494 -1.6632 -1.8859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057B64500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.1003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.227 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17915460484855023782 10906281 52 18271544051302453333 10948715 1 17698446529064466500 1100329 8 18411705352768628473 11315181 36 18114185246756803198 11578080 2 17532354526217106764 121448 382 18265896860808438881 12293681 4 18342461473763830355 12403814 3 17275096245610121838 12633257 1 18269855201405136441 12788726 201 18340783609902103072 13134695 92 17986107641808518337 13140716 1 18192160497425682163 14790565 3 17905328429576942368 15209289 33 18409168788148736923 15420108 30 17622727518868659465 16752209 62 18261381235315026147 16945 1 18260544545747419267 19591789 44 17761218712977418762 20600515 1 18261685804457228668 20691752 17 18186793712909790909 20775438 99 16900146541648131095 20905425 154 18052833720969201876 23402539 116 18341608170940794086 23419403 2 18117821416928411110 23526113 38 18049145959449442295 23557571 272 18272657809896029630 23558518 356 18339367460770174889 23559900 14 18188767387768262124 2748010 2 17901384812022049611 3178227 256 18265351516791751409 4340502 62 18122355579506616945 57527585 103 17024903418667023114 5845 1 11430427744850017149 70251023 43 18057299877261850383 7226269 152 18412262805326908037 81228 2 18127153916563077840 9981440 41 17344058573014443646 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.48 7.33 3.43 1.63 6.97 1.01 -0.36 -3.64 -0.68 -2.24 1.63 -0.18 -0.13 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1118.133 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 0.06 11 0.27 12 -0.14 13 0.14 14 0.37 15 -0.19 16 -0.14 17 0.06 18 0.45 19 -0.2 2 -0.57 20 -0.2 21 0.08 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 0.28 3 -0.36 4 -0.81 40 0.1 43 0.1 44 0.1 45 0.1 46 0.1 47 0.15 5 0.14 51 0.15 52 0.15 6 0.28 7 0.27 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 12 16 21 22 24 25 rings 6 4 5 6 7 8 11 rings 6 5 6 7 12 13 16 rings 6 5 6 9 10 17 18 rings 26 3 3 0 0 0 0 0 1 3