6223 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 16 16 8 8 8 8 7 7 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 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 20 21 2 9 12 16 34 14 15 17 35 9 10 14 12 15 20 11 15 13 16 22 13 23 24 14 17 18 19 25 26 27 21 28 21 29 30 31 32 33 1 1 1 1 1 2 2 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 2 1 1 1 1 1 9 1 11 7 15 2 1 10 7 13 16 22 1 1 12 2 8 14 17 1 1 16 3 19 10 25 2 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 -0.5156 -1.9788 2.2985 -0.5624 -1.5907 -2.818 0.1888 -2.383 -0.1463 1.5926 1.0693 -2.1348 2.1583 -0.7719 -1.4163 2.3385 -3.2059 3.4087 3.7982 -3.6125 4.2833 1.5979 1.2605 0.9698 1.8703 -3.2958 -4.1905 3.7736 4.4723 -3.6342 -4.468 -3.6692 5.3337 1.3643 -3.5034 1.2071 -0.2472 -2.4379 -2.2052 2.9195 -2.7746 -0.034 0.7337 1.2953 -0.1599 2.172 -0.542 1.1497 -1.0403 1.7559 -1.3882 -1.618 1.2738 -1.115 0.9277 0.1277 -0.1729 2.9492 2.6597 -1.7629 -1.8912 -1.2978 2.208 -1.9619 1.9189 0.8382 0.1783 0.2932 -2.6407 -3.4482 2.0589 2.0281 -1.0465 -0.6239 -0.7971 0.7131 -0.25 -0.5055 0.2688 -0.644 -0.051 0.2074 -0.1447 -0.2982 -0.4416 -0.0779 -0.0013 0.3175 0.2029 -1.2635 0.3486 -1.7417 0.6959 -1.0285 0.8399 -1.0585 0.3569 0.7291 0.2972 -1.7245 -0.5891 -2.057 0.5605 -1.2218 0.5647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000184F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18335695044319016912 10967382 1 18339357444726430116 1100329 8 17112406715601262539 11132069 177 18342733048951284442 11578080 2 17701237347638141633 11680986 33 18341614755162796574 12382932 28 18342741819005704818 12423570 1 13010193489154859897 12553582 1 18191886693059783358 12730499 353 17323792267439219493 13027679 85 18131069389502994929 13140716 1 18411423920735737651 13224815 77 18409176515042757268 14223421 5 18413112757916938198 14787075 74 16983207992010275440 14790565 3 16965776412126439557 15196674 1 18410852183585047230 16945 1 18341057401235315628 18981168 100 9655002291743920022 19591789 44 16244075726758615516 200 152 17775556524965896420 21267235 1 18339087081067900166 22802520 49 18337664308594663389 2306618 200 18342741788603395401 2334 1 18339928215593998182 23402539 116 18337094697368486613 23419403 2 15550461791625249431 23559900 14 18337663145075023792 2748010 2 18268719303157222484 427121 178 15764766301772973699 4340502 62 17914636964200979361 5104073 3 18410851084052516160 69090 78 18337100168729527437 81228 2 18113627763447709441 8809292 202 18334011683405708834 9709674 26 18340483353297242406 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.43 6.14 2.72 1.34 3.25 0.37 -0.75 1.47 0.3 -0.75 0.45 -0.93 -0.25 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 869.605 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.23 10 0.44 11 0.14 12 0.59 13 -0.28 14 0.57 15 0.57 16 0.42 17 0.28 18 -0.15 19 -0.29 2 -0.23 20 0.3 21 -0.15 28 0.15 29 0.15 3 -0.68 33 0.15 34 0.4 35 0.4 4 -0.57 5 -0.57 6 -0.68 7 -0.66 8 -0.66 9 0.59 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 5 7 9 10 11 13 rings 6 10 13 16 18 19 21 rings 8 1 2 7 8 9 12 14 15 rings 21 4 4 0 0 0 0 0 1 1