6712564 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 24 25 25 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 34 34 35 35 35 19 33 23 27 34 24 26 27 33 10 12 13 20 10 11 17 26 18 36 15 16 37 14 23 27 16 38 39 21 24 28 19 29 30 40 41 22 42 43 21 44 22 45 46 47 48 31 49 50 25 25 32 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 35 68 69 70 71 72 73 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 10 12 13 20 1 1 9 10 11 17 26 1 1 10 8 18 9 36 2 1 11 9 15 16 37 1 1 12 8 14 23 27 1 1 14 12 21 24 28 1 1 19 1 22 15 45 2 1 25 23 24 32 51 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 4.2827 -1.413 -3.6728 -4.5002 1.1913 -3.6979 5.998 -0.9646 1.5072 0.0167 2.0359 -2.3258 -0.3131 -2.9904 3.5768 1.1242 2.4115 -0.6286 4.386 -1.2561 -1.9577 3.905 -2.1285 -3.6224 -3.0179 1.5542 -3.3093 -4.1039 3.9974 3.9723 -2.4471 -2.2353 4.9659 -4.6006 4.2601 0.1181 1.9138 -0.2849 -0.9212 1.1376 1.4781 2.1587 2.2364 0.0289 5.4462 -0.3658 -1.6102 -1.9713 4.4463 4.1011 -3.8193 1.8506 -3.7493 -4.559 -4.9378 3.624 3.6284 5.0895 5.0119 3.9256 3.3553 -3.0174 -3.0734 -1.6202 -2.8816 -1.4187 -1.7921 -4.1664 -4.8079 -5.5372 3.2656 4.1904 4.8309 -0.5233 -0.1945 1.3343 -2.4695 0.1448 2.374 -1.9708 1.0145 0.2036 -0.1908 1.1931 0.4042 2.0268 -0.6222 1.5232 2.4259 -1.0617 -1.1973 0.1938 1.8047 -1.3879 -0.7473 -0.4726 -1.6839 -1.6906 0.768 1.4961 -0.0014 2.3066 2.4102 -2.3934 -2.9619 -1.7029 2.3003 -2.6519 -0.7318 0.6512 1.6241 2.9383 3.0347 3.0792 -1.7278 -1.642 -1.8232 0.4324 2.3085 1.1738 2.6164 -1.6977 -0.2969 -1.5412 1.8194 0.8176 -0.7418 0.3619 3.3359 1.8243 2.3664 2.7467 1.8925 3.312 -1.8992 -3.1594 -2.9202 -3.8425 -3.0868 -2.95 3.3034 2.0586 2.2552 -2.8807 -2.2157 -3.5826 1.2798 2.4606 1.9359 -0.2211 -3.3238 -0.1269 0.7328 -0.3274 -0.9298 -0.582 0.1644 0.2386 0.656 -0.7917 0.1019 0.3019 -0.9391 -1.5129 0.046 -1.6453 -1.638 -1.055 1.5059 0.1206 1.4987 -2.3316 0.6318 -1.6574 1.3739 -1.0976 -2.6543 1.7582 1.3331 2.4401 2.2536 0.3703 1.1173 1.6709 0.7179 -0.6063 1.1059 -1.7721 -0.025 -2.1082 -0.115 -2.0254 -2.4624 -1.5097 -1.0777 -2.0347 2.229 -2.4448 -2.2868 -2.3254 -1.0457 1.3631 2.2856 1.4521 -0.9954 -2.0567 -1.159 -3.4461 -2.1903 -3.1442 1.6814 1.0384 2.7594 2.3903 3.4858 1.8763 1.8636 3.2533 2.321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00666CF400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.4183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.104 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 17676211269595283570 11552529 35 18120100734223599826 12422481 6 18197233468177279449 12633257 1 18338522932554573664 12788726 201 17987519376268564931 13004483 165 17844240942611950527 13140716 1 17987534649029883685 13224815 77 18338244867813577044 13533116 47 18261953062950102067 13544653 18 18187078460535257332 13583140 156 18337950220214627112 13726171 33 17772497769997636256 14705955 166 16484429574745140128 14950920 106 18408608071467644186 17349148 13 18114179782598170695 19315092 285 17981013604437604134 20715895 44 17558279726247288017 20775530 9 17531814700093716282 23559900 14 17967524693077493780 404807 14 17536289463442620763 460360 51 18343587347536729820 469060 322 17766813384764597628 5104073 3 18344144800148290352 6703917 75 17756440610240285708 7237137 82 10809349944626139507 9981440 41 15913034374967758615 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 679.2 10.32 3.2 2.65 7.26 0.27 0.41 2.25 -4.12 -0.17 -1.17 -0.91 0.65 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1460.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 367.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 10 0.14 12 0.12 14 0.2 18 -0.29 19 0.28 2 -0.57 21 -0.28 23 0.45 24 0.45 25 0.12 26 0.45 27 0.66 3 -0.43 31 0.14 33 0.66 34 0.28 35 0.06 4 -0.57 44 0.15 5 -0.57 52 0.06 6 -0.57 7 -0.57 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 25 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 15 29 30 hydrophobe 5 12 14 23 24 25 rings 6 8 10 12 14 18 21 rings 6 8 9 10 11 13 16 rings 6 9 11 15 17 19 22 rings 35 8 7 1 0 0 0 0 1 3