446834 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 14 7 14 9 23 11 24 15 25 15 8 10 12 8 9 16 11 11 17 13 18 15 19 20 21 22 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 12 6 18 13 19 15 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 2.2478 3.8395 2.6588 -4.7311 -4.6115 -0.2971 1.6831 0.2938 2.4815 0.5011 1.8904 -1.7458 -2.6219 2.486 -4.0745 -0.2934 0.0448 -2.124 -2.3115 1.5441 3.1707 2.946 4.2245 2.0793 -5.7047 -2.0849 0.144 2.6194 -1.2674 0.971 0.5122 -0.8601 -0.7363 0.2648 1.6369 1.5132 0.641 -0.37 -2.8777 -0.106 -1.6316 2.6126 1.6471 -1.3894 -3.1026 -2.3652 -3.8182 1.0236 3.3919 -1.1468 -0.4804 -0.0674 0.3192 0.2713 -0.1531 -0.1072 -0.2886 -0.3019 -0.0806 0.1009 0.1141 -0.1209 0.0708 0.6809 0.0428 -0.4873 0.2548 -0.2908 0.2705 1.1912 1.3642 0.3654 0.0904 0.4345 0.2625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D17200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.5594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409163320908985901 10980938 120 18342738550282287445 11471102 20 18412543223472755628 12346645 6 18273215296181272854 13140716 1 18196080260921181352 14251717 144 18412263943224255167 14252887 29 17846226535514206926 14415576 193 18336830891507637653 15375462 189 18131067169062762383 15442244 35 18196938764575066737 15501101 241 18334577936236733237 16945 1 18339912771376820444 17834074 16 18408889572525511259 18186145 218 17821726101159710391 20201158 50 18335706043735523915 20279233 1 18186526527041139995 20559304 39 18341894065391385920 20645477 70 18341611491124821303 20871998 22 18055918688915148254 21501502 16 18267310824108819464 21501925 9 18339353050954034106 221490 88 18408893935969671443 22485316 2 18408885110096552359 2255824 54 18411704304843457094 23402655 69 18343019991252902205 23557571 272 17313095346465919517 23559900 14 18338511937385580579 2748010 2 18053652578444187748 3071541 37 18335426789768608292 33824 294 18410011073874113955 5104073 3 18411421692243648225 581208 293 18340483460492030893 58807428 26 18125414631687990648 5902787 121 18119805816036065306 7364860 26 18341894086934755174 81539 233 18335137656548743148 9709674 26 18335988644500445043 9999458 23 18337111271615561844 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 279.35 7.66 2.44 0.66 9.95 0.65 0.01 1.21 0.39 -2.77 0.43 -0.12 0.11 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 584.944 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.36 10 -0.15 11 0.08 12 -0.18 13 -0.14 14 0.28 15 0.71 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 23 0.45 24 0.45 25 0.5 3 -0.53 4 -0.65 5 -0.57 6 0.03 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 15 anion 6 6 7 8 9 10 11 rings 15 0 0 0 1 1 0 0 1 10