160913 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 15 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 5 7 8 9 13 15 12 26 14 27 16 17 32 33 15 17 25 18 30 31 13 14 19 16 20 15 21 22 23 24 18 28 29 1 1 1 2 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 1 1 12 3 14 13 19 2 1 13 2 12 16 20 1 1 14 4 15 12 21 2 1 15 2 10 14 22 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 4.0271 -0.0606 0.3913 -1.4733 2.7128 -4.2128 3.4786 4.8846 4.7661 -2.0778 -4.9441 -0.1045 0.7867 -1.4333 -1.4361 1.9586 -3.4261 -3.8373 -0.2024 1.1615 -2.2849 -1.916 1.5964 2.5913 -1.5083 -0.2692 -1.3501 -4.1418 -3.003 -4.6615 -5.7215 4.0892 5.7858 -1.1161 0.1315 3.0782 2.9026 -0.2726 -0.3032 -2.1344 -0.0419 -1.7578 -0.5367 -2.7074 1.7996 1.0848 1.8397 0.5038 0.3647 -0.8609 -1.9739 1.2048 1.7747 1.9753 0.5781 -0.3993 1.0746 -1.0374 3.5071 3.7331 -1.5327 -2.658 -3.0878 -2.0743 -2.8075 -0.2856 -0.1484 -0.8681 1.1314 -0.8803 -0.5761 -0.7916 0.9817 0.7035 -1.2861 0.0956 0.3153 0.7975 -0.2041 0.0694 -0.6624 0.4398 -0.0296 0.9124 1.7144 -0.9709 0.7435 -1.6443 1.1356 0.9811 0.7711 1.7017 -0.3896 1.8663 1.0952 -0.5871 0.1319 1.3507 1.0045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002749100000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 2.1326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.097 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 16950569899666843022 12032990 46 18337392737901935343 12553582 1 18201437021141730662 12760667 363 18340484456988117455 12824470 246 18114175294441820242 13103583 49 18129682875555342323 13533116 47 18053390078986990539 13544653 18 18342174475010426996 13740256 8 18337675333627947763 13955234 65 17761222407298302369 14251731 5 18336267950407823371 14252887 29 18270679895403158080 18186145 218 12829208901291930175 193927 3 18335432282551972058 20281475 54 18337398226812286161 20374829 77 18260260871868895763 20388580 30 17895760724003815247 20645477 70 18195511822163242039 20671657 53 17749110006216533548 20871998 22 18338795740414160593 21054139 6 18041003908780581346 23403322 49 18334857225407561655 23557571 272 18128262185935353356 23559900 14 18337662036704734824 314173 85 18273500060955290898 3421961 26 18195809785197395243 5104073 3 18201152140820145162 57003041 14 18411418414635630373 633830 44 12396841265443647423 9709674 26 17770497526412371470 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.36 9.49 3.06 1.03 2.83 1.01 0 -10.11 -0.06 -1.56 0.59 0.3 0.04 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 620.267 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 19 16 11 5 24 14 18 23 4 2 8 20 12 22 3 21 7 13 15 10 17 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 1.51 10 -0.73 11 -0.99 12 0.28 13 0.28 14 0.28 15 0.58 16 0.28 17 0.57 18 0.33 2 -0.56 25 0.37 26 0.4 27 0.4 3 -0.68 30 0.36 31 0.36 32 0.5 33 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 12 13 14 15 rings 18 4 4 0 0 0 0 0 1 2