13615306 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 35 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 16 18 47 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 1 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 16 1 14 18 43 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 7.7089 6.3263 7.3658 -1.3737 -2.6654 -0.1023 -3.897 1.2208 -5.2103 2.4596 -6.4699 3.7466 -7.7766 4.9833 -9.019 6.2785 -10.3124 6.7367 -1.3817 -1.3372 -2.6442 -2.7318 -0.0847 -0.1609 -3.8099 -3.9294 1.2189 1.2759 -5.2993 -5.1694 2.4545 2.4222 -6.3761 -6.5175 3.7852 3.7418 -7.8681 -7.7345 4.8893 4.9914 -9.0878 -8.9142 6.2332 -10.2931 -11.1661 -10.4695 6.6053 1.6341 -2.045 -1.0659 -0.0493 0.5378 0.6017 -0.1994 0.092 0.3296 0.7488 -0.3918 0.1698 0.1282 0.8515 -0.5929 0.3346 -0.1196 -0.9641 0.0605 -1.1256 0.4668 1.6022 0.4575 1.6848 -1.2685 -0.1096 0.2609 -0.9934 1.3984 0.2474 0.598 1.8304 -1.4623 -0.2999 -0.9082 0.3039 1.2014 0.0199 1.9315 0.7081 -0.4488 -1.6709 0.2472 -0.2869 -0.6648 0.9486 -2.8871 0.097 0.5172 -1.2427 0.4018 -0.1716 -0.1553 0.3632 0.4293 -0.2244 -0.1841 0.2772 0.4081 -0.3249 -0.1867 0.2048 0.4288 -0.4402 -0.1973 1.4932 0.193 -1.2657 0.0825 -1.243 0.0114 0.1337 1.4559 1.5131 0.2792 0.0064 -1.3178 -1.2704 -0.0072 0.0563 1.3694 0.2133 1.4966 -0.1172 -1.4157 -0.0143 -1.275 1.2896 0.0331 1.5184 -1.5218 -0.0257 -0.2605 0.0985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CFC0CA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.09 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18340206284667502479 11315181 36 18341898515626403489 11638347 137 15123514683666707790 13533116 47 17847062152384344874 13885169 127 18409448064651110377 14123256 10 16660641860550754641 14251764 18 17561367279113958865 14251764 46 18410573993741398729 15510794 2 18040718082489803786 155225 1 11602831207563446086 15690457 1 17775000194116260495 15716309 27 17847059986681493773 16120349 18 18410009983480363604 21095086 128 18343017805610271175 21150785 3 14779265311045108515 21315763 28 18342457054479970169 21362267 20 18201154456199330375 21362267 313 14620250593894276063 232437 2 18201719575115185063 23521765 1 18342175579450148113 246663 6 18410857659731679051 28498 318 18408039602786981149 33532 11 18410009918596781930 33684 2 17022899060028496608 5283156 175 18272934920922028489 67123 10 18410574011348724225 8209 1 18113616798844186393 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 364.64 35.41 1.22 0.77 46.25 0.27 -0.06 3.74 -3.51 -3.34 0 -0.44 0.08 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 653.778 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 25 6 38 55 52 56 41 22 21 37 27 3 54 48 9 12 36 14 26 23 30 59 51 57 11 15 8 2 43 10 33 39 20 4 24 32 53 34 46 16 49 58 42 35 13 44 40 7 19 50 47 45 31 28 5 18 17 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 16 0.29 18 0.66 2 -0.65 3 -0.57 47 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 18 1 0 1 0 0 0 0 1 1