9662652 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 9 8 7 7 7 7 6 6 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 25 25 26 26 27 27 28 23 13 7 8 11 5 15 24 41 24 27 9 13 10 12 10 14 15 16 29 17 30 18 31 32 33 34 17 35 36 19 20 21 37 22 38 23 39 23 40 25 26 42 28 43 28 44 45 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 4 -1 5 15 10 34 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 6.2162 2.589 1.4365 -2.8443 -4.0559 -6.3339 1.3577 0.2272 0.1095 -0.6045 2.5078 0.0988 2.4164 -0.3962 -1.9456 2.3817 1.1312 3.4361 3.3383 4.425 4.2875 5.3742 5.3055 -5.1248 -4.8857 -5.9349 -7.3295 -7.1832 3.416 -0.8266 -1.1398 -0.8601 0.402 -2.1934 3.1855 1.0544 2.5638 4.5036 4.2346 6.1669 -4.2308 -3.9213 -5.7806 -8.283 -8.0154 -2.9544 -0.3781 1.8142 0.2917 0.3968 -0.2769 0.48 2.1991 0.0168 1.1001 2.6903 3.5564 -0.2707 -1.3616 1.0957 3.9681 4.4044 -0.9889 -0.9151 -1.6926 -1.5856 -2.3631 -2.3095 -0.4086 -1.3123 -2.1171 -1.076 -2.0028 2.3119 3.9015 -1.3961 -1.7297 -2.0642 1.8321 4.6845 5.4414 -0.3633 -1.753 -1.5445 -2.9274 1.0538 -1.4205 -2.8323 -0.9481 -2.6199 1.774 -2.5442 -0.3734 0.2496 0.8293 1.0112 -0.7028 0.1972 -0.3459 0.222 -0.5506 0.6123 -1.3136 -0.5235 0.7371 -0.1577 0.442 -0.486 0.8827 -1.13 1.6542 -0.3586 1.0335 0.4064 -0.6245 -1.0545 0.5665 -0.4529 -1.0036 1.0607 -1.3263 0.3976 -0.7829 1.5232 -0.275 0.7501 1.4033 -2.2108 2.7382 -0.8411 1.5806 -1.1098 -1.8569 1.0682 -0.7719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009370BC00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340210695988643012 10595046 47 17986117538241505825 10622 236 17315622998822917522 11963148 33 17980192316744130991 12107183 9 18128272108038028377 12166972 35 18040437668074577046 12422481 6 17275101708845368095 12616971 3 18273217534687623559 13533116 47 18336265747147402129 1361 4 18050004691375560571 13782708 43 18113337540202917443 14068700 675 18411983524698749392 14150023 79 18122065566188026452 15250474 111 17702378654019871703 15324884 4 16984338999187270844 15927050 60 17979920737224000486 16991971 28 18342751714768753838 16993427 108 18043232579625601410 18222031 100 18341619191610617146 1979834 28 16988574497896358167 20028762 73 18201721751899493119 21049683 118 16911703439637307840 21344244 78 18060698394414522953 21424621 283 8285902567705988662 23522609 53 18047790111379132581 23559900 14 17604157033699346971 3004659 81 18130801096039216157 32027 91 18334015029892536987 397830 11 14476952428736040759 4058900 60 17759247688335692292 4073 2 17975700803496882347 463206 1 18333455335002456939 5104073 3 18058742424317996635 7970288 3 18339080380481607726 9841814 1 18340496637483473524 9849439 229 8069450457829656014 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.16 16.3 4.48 1.38 28.61 5.3 0.16 -19.26 -2.87 -5.72 -0.64 -1.45 -0.75 -2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 1 58 56 53 39 34 32 73 62 46 30 72 37 51 71 22 40 44 52 75 65 59 5 38 74 50 28 67 33 16 69 21 12 25 20 55 43 31 42 70 60 7 17 49 57 48 36 41 19 27 61 68 14 2 66 15 24 63 4 45 64 35 8 29 3 47 18 10 13 54 11 23 9 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.09 11 -0.18 12 -0.11 13 0.57 14 0.18 15 0.48 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 0.41 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.15 3 0.33 30 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.46 6 -0.62 7 -0.24 8 -0.2 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 7 8 9 10 rings 6 18 19 20 21 22 23 rings 6 3 8 11 12 16 17 rings 6 6 24 25 26 27 28 rings 28 0 0 0 1 1 0 0 1 2