70485166 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 48 8 8 8 8 8 8 6 6 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 1 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 13 10 14 25 47 25 26 48 26 8 9 27 28 10 29 11 30 31 32 33 12 34 35 36 37 38 15 16 17 18 19 39 20 40 22 41 23 42 21 43 21 44 25 24 45 24 46 26 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 8 1 7 10 29 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 48 -2.0721 0.2122 0.1345 -1.5586 6.1407 6.3518 -2.9813 -2.0142 -4.4329 -0.5767 -5.3721 -6.8192 -1.7941 1.5387 -2.5765 -0.7284 2.2259 2.2023 -2.2933 -0.4452 -1.2276 3.5768 3.5533 4.2405 -0.9333 5.6486 -2.6829 -2.9159 -2.3 -4.5147 -4.7406 -0.2083 -0.5359 -5.0835 -5.2857 -6.9476 -7.1485 -7.4726 -3.4227 -0.1158 1.716 1.7122 -2.9175 0.3942 4.0942 4.0331 0.3246 7.0906 -0.7504 -1.0997 5.1033 5.3989 -2.1908 0.0568 -2.7971 -1.6244 -2.3422 -2.1194 -3.5388 -3.096 0.5686 -1.0655 1.298 1.1839 0.1485 -2.2443 2.6427 2.5286 3.2581 0.1835 -2.209 -0.9952 4.6606 -0.9583 -3.3655 -3.4765 -1.1065 -1.6977 -1.7446 -2.3778 -3.0026 -4.1251 -4.1977 -2.4591 -2.5353 -3.9669 0.8405 0.6198 1.0692 -3.2131 3.1948 2.9674 1.1393 -3.1506 6.0498 -2.1549 0.7995 -1.0583 0.5605 -0.927 0.6369 0.3721 -0.1292 -0.3272 0.0569 -0.4543 0.2143 0.36 0.5659 -0.7191 -0.3295 1.2226 -0.7141 -0.3789 -0.568 0.9841 0.0889 -0.3687 -0.0336 -0.0283 -0.1586 0.3331 0.7612 -0.9877 -1.2517 0.9401 -0.8097 0.5475 -1.1023 1.0944 -0.6575 1.2411 -0.5205 0.4722 -0.8348 1.9207 -0.9834 -0.3982 -1.2657 1.5161 -0.3716 0.2185 0.3864 0.8794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043384AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.01 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.941 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410575136556621039 10670039 82 18340784697604872620 10688039 33 18410292544671921314 11045515 52 18336261340505779215 11370993 70 17762898762787686412 12107183 9 17541933192704463698 12166972 35 17967815006559154878 12788726 201 18261385633367234667 13004483 165 18340203093611978231 138480 1 15528273127238136125 14790565 3 16681758299522224861 15042514 8 18411704253414768559 15439362 3 17834111227995034379 16087824 20 18338517423251255813 167882 2 17763185039843522675 17492 89 18339644421747326598 18785283 64 17833267902355295783 20238998 120 18341613750525480201 21049683 271 18046354299252407095 21304303 282 17833242265468425981 2132832 1 18186806906690303966 23366157 5 17762053650689057023 3117164 225 17833257637732099282 3380486 145 18265635229329670451 3886686 26 17616511979368076818 4409770 3 18262794048323242061 469060 322 18341630221102880451 9981440 41 17760369890106634881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.85 11.9 6.71 0.91 4.63 11.54 0.04 -17.54 2.09 -6.3 -0.38 0 0.26 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 21 30 23 32 36 20 40 22 38 5 25 3 7 31 17 9 33 37 34 2 16 26 12 35 18 14 8 39 6 24 29 15 19 13 11 4 10 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.28 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.09 25 0.63 26 0.63 3 -0.65 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.5 5 -0.65 6 -0.57 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 25 anion 3 5 6 26 anion 6 13 15 16 19 20 21 rings 6 14 17 18 22 23 24 rings 26 1 0 1 0 0 0 0 1 1