46883035 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 17 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 16 18 45 18 10 13 16 14 20 16 22 42 9 10 11 14 12 28 29 30 31 15 32 33 13 34 35 36 37 17 18 38 39 19 40 21 41 21 43 44 23 24 25 46 26 47 27 48 27 49 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 9 10 11 14 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 6.441 1.8953 -6.0176 -5.1656 -0.1712 -1.2037 1.7503 -2.012 -2.7206 -1.1092 -3.1143 -1.7524 -0.8345 -1.2083 -4.0494 1.22 -0.5451 -5.1203 0.1685 -0.4993 0.1968 2.8713 3.2753 3.5715 4.3791 4.6753 5.079 -3.4374 -3.2962 -0.5928 -1.7225 -3.7029 -2.6769 -1.1468 -2.3236 -0.106 -1.411 -4.5723 -3.5149 -0.5592 0.7038 1.2839 -0.5083 0.7475 -6.6998 2.7377 3.2916 4.6821 5.208 -2.2488 2.8749 -2.1716 -1.5867 2.3645 -0.228 1.1483 0.7083 1.7915 1.4741 -0.0422 2.803 3.4182 -0.3492 -0.8181 2.1744 -1.3504 -1.5444 -2.2878 -1.1573 -2.1965 0.3366 -0.6548 0.5288 -1.4541 -0.2706 -1.262 2.3516 1.3362 0.7803 2.114 0.6753 -0.723 2.3197 3.5947 4.0772 4.0297 -0.1474 -1.5773 -1.4267 -3.0865 0.9203 -1.0411 -2.9153 -2.6488 -0.8154 1.2599 -2.2232 -0.1148 0.1282 0.4045 -0.0355 -2.0582 -0.4999 1.9441 -1.1334 -0.1898 0.6871 -1.2069 -0.9731 1.317 0.2671 0.5976 -0.0599 -0.3545 -0.0934 -0.8354 0.6451 2.6282 2.0322 -0.832 -1.7263 0.359 -1.4294 0.656 -0.2383 0.0712 1.5009 -1.8708 -1.8551 -1.5621 -1.7152 2.0909 1.8152 0.7491 -0.4371 0.6282 0.5192 -1.1745 0.1405 -2.0049 3.7069 2.6278 -0.5542 -2.6573 1.1069 -2.1353 1.5907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB60DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18198043980278511199 10906281 52 17904487651016119761 11513181 2 17903635186176345602 1200032 147 15648721603110838437 12035759 4 18337102376843792925 12166972 35 17967533480211284430 12363563 72 18411430500878959812 12403260 363 18411140208429257774 12422481 6 17631197237393790915 13583140 156 15984531197011978048 15209289 33 18263656060807185144 15420108 30 17691412914991887809 16752209 62 17822007575893944800 17349148 13 18113909233997278870 20775438 99 17834376196659118047 20832881 197 18409450319234575781 21781051 124 16805610325980485371 22393880 68 18115006598806000087 23536364 44 18334846200563824797 23559900 14 17896323682721445716 3633792 109 17676202464268677774 463206 1 18340485689707327639 484989 97 17532102759424025123 57527585 103 17388857160206624411 58260988 393 15985113993809288786 6669772 16 17972303281689965170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.97 11.07 3.44 1.81 5.62 2.03 0.54 -9.61 -4.02 -1.6 0.63 -0.53 -0.76 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.432 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.4 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 69 67 59 72 48 103 54 104 93 99 40 55 84 87 66 50 62 22 77 35 74 82 76 96 64 44 39 46 71 5 97 42 102 21 51 79 101 89 85 58 60 49 65 23 32 56 88 30 29 83 25 73 78 100 91 94 95 70 86 81 7 90 18 98 28 20 16 34 80 75 37 10 41 52 9 33 61 45 47 27 31 53 3 92 6 57 63 36 68 43 38 14 11 24 19 15 17 26 13 8 4 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.3 13 0.3 14 0.17 15 0.06 16 0.69 17 -0.15 18 0.66 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.65 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.62 7 -0.55 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 3 3 4 18 anion 6 22 23 24 25 26 27 rings 6 5 8 9 10 12 13 rings 6 6 14 17 19 20 21 rings 27 1 0 1 0 0 0 0 1 2