58885713 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 16 8 8 8 8 8 7 7 7 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 7 11 28 1 1 11 8 10 12 29 1 1 18 9 20 16 33 2 1 19 15 34 21 24 35 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 -1.2992 -0.6261 2.0938 -3.609 -2.8916 4.3982 -1.8533 0.9406 4.4485 -1.6237 -0.3864 -0.9328 -2.7751 -2.9365 -3.3385 2.0902 -3.086 3.3533 -4.3748 3.6323 -5.3818 3.6931 3.8287 -5.5465 3.9502 4.0858 4.1465 -2.412 -0.4187 1.0427 -2.8866 -3.6905 3.2199 -4.3212 -6.1208 4.2364 5.2973 -3.8005 3.5416 3.7902 -5.2167 -6.6363 -5.379 3.9963 4.238 4.5079 -1.0303 -0.997 -2.3644 0.0369 2.0689 3.9435 -0.8591 -1.921 -2.4262 -1.8648 -2.2821 -1.306 0.1341 -0.2208 0.4386 -1.9939 0.8803 -1.585 1.4369 -0.1069 1.6035 0.7299 0.4176 0.7819 2.0911 1.7788 2.6155 -2.6263 -3.3306 -1.5969 0.5225 -0.965 -1.8145 2.0618 2.3753 -3.4057 -2.2188 0.4815 0.3358 -0.2169 -0.2566 0.6176 1.354 2.738 2.1749 4.1321 2.4388 -2.1616 -1.42 -2.1838 -1.4179 -0.1593 -0.1516 0.5421 0.0112 0.8701 0.0461 -1.0339 -0.0418 2.4708 1.1527 -0.2471 -1.2734 0.5027 1.3412 0.3261 0.4867 1.4404 -0.9514 -0.7495 1.2773 -1.1147 -0.0003 0.9035 -0.2731 1.5008 3.2742 2.7518 1.5673 2.228 0.6829 0.1997 0.537 -3.0373 2.4417 -1.8326 -0.686 -0.8099 -1.6641 2.1492 -2.1151 -1.1072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0382865100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.0354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.285 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18129668624663696672 10615611 76 17702399368203853009 11456790 92 17607812686228407177 11595378 159 15430038751134177766 11720765 8 17844550863595133820 12166972 35 17916298343007357770 12633257 1 16371284571006648844 12788726 201 17346049882655848328 13583140 156 18187934915173732259 14251764 38 18266464204719781977 14251764 75 18270127944867133464 14429115 67 10665228146236957633 14468879 13 18188206606156121144 14848178 96 18413108381234558984 150020 26 15287576034898991608 151778 21 18409456899097826576 15295992 7 18114182991092143866 15342168 16 18343588425805382441 20554085 129 15937516076146578789 21033648 29 17458900444863315901 21033650 10 15267079011990666538 21475661 188 18189332381561873745 21792961 116 17825679855281150438 21860390 5 18058735693761449814 22122407 14 18196386827129068905 22907989 373 16988002833190671879 23227448 37 18336264634508181667 23559900 14 17241627047146797183 23598288 3 12540960881172499326 2838139 119 18339922624010867473 44062 13 10086826751663047842 469060 322 17903080275820823851 474 4 18342738485768341123 5081480 168 18057068860050978516 5252454 2 18269005352495798760 57724786 102 18410864239358274448 6034566 193 18194406816660715324 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.21 11.73 3.24 2.05 0.7 1.11 -0.31 8.57 -0.19 -4.26 0.19 1.6 -0.13 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 11 13 12 14 8 5 4 2 3 10 16 6 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings 27 3 3 0 1 1 0 0 1 24