49789823 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 8 8 7 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 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 24 24 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 32 33 33 34 22 29 8 9 11 9 14 19 22 46 20 26 27 12 29 48 10 14 12 16 18 13 35 15 15 24 36 37 17 38 21 22 23 39 20 40 41 42 43 23 44 45 25 47 28 49 50 51 52 53 54 55 30 31 56 32 57 33 58 34 59 34 60 61 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 24 13 47 25 49 28 2 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 3.3947 -7.2 -2.5585 -4.4493 2.608 5.9638 -5.5507 -2.3535 -3.8515 -1.134 -1.6906 -4.2873 -2.0886 -3.5272 -3.4516 0.0641 1.2419 -1.1545 3.7757 4.7833 1.2215 2.4914 0.0233 -1.1853 0.1392 5.708 7.1126 1.0982 -6.084 0.6607 2.444 1.569 3.3524 2.9148 -0.7273 -3.7607 -3.6906 0.05 -2.0783 4.2245 3.41 4.3271 5.062 2.1291 0.0078 1.8745 -1.6544 -6.1315 0.6165 5.4365 6.5996 4.912 8.0053 6.9338 7.3507 -5.4218 -0.3722 2.8035 1.2299 4.4003 3.6222 3.8967 -2.2652 0.9165 1.9296 1.8738 0.4525 -0.7607 2.2624 0.7625 2.8602 -0.144 -0.5714 -1.4124 2.8604 -1.6027 2.6667 3.2431 3.6301 1.5443 0.7494 4.0132 3.0436 4.2065 -2.5102 -2.3516 -0.6748 0.1639 -3.4368 -1.9999 -4.6244 -3.2762 -5.6513 -4.3031 -5.4907 0.1217 3.9157 -2.6456 2.0989 3.7892 2.4725 0.9763 -0.1586 1.3685 4.4672 4.8046 1.1734 -3.4845 0.0583 -1.3884 -1.5866 -0.892 -0.4494 -0.0363 -0.7002 1.0285 -2.8486 -4.7865 -2.3586 -6.5744 -4.178 -6.2898 0.1022 1.8173 -0.1116 0.5162 0.9182 1.6872 1.1065 -0.2797 0.3761 -0.7705 -0.3591 0.6283 -0.1251 0.1122 0.3909 -0.083 -0.5584 -1.9335 1.7036 0.8862 -1.7214 0.1584 -2.4089 -0.3829 -0.4718 2.5859 0.8264 -0.7425 1.3881 -1.3291 -0.413 -1.5862 -0.6702 -1.2566 -0.7726 0.1268 0.552 0.8442 -2.4847 2.0758 2.5643 0.4698 0.0223 -2.1106 -3.3154 0.8886 -0.4785 1.2642 -0.315 2.0411 3.1857 3.3021 1.4294 0.1761 0.1966 1.2025 -1.6225 0.0463 -2.0474 -0.4135 -1.4577 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BB7F0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.0675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 18264485269222342024 10940486 97 18049719926321486900 11445158 3 17970062451407403389 11763389 116 18198046003566595262 12788726 201 16754387630584450687 13561361 72 18264480677706571330 14415360 78 17185030562265070812 14647877 51 17909260287784561186 14747282 125 18130794413197542926 15064986 96 18264208007334424305 15444296 8 16588010299641147126 15721738 15 15962274204207171830 21133410 221 17475756929297072818 21344244 246 18196912424068259197 22223350 30 18051147895003518469 22956985 138 18336564762992336095 229767 44 18339911736410852728 4017518 198 18341045332788638676 437795 96 18050834534400566390 4461854 278 18268156525045470810 5265222 85 18340768243464380912 9961470 85 17837771127814727072 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 663.06 12.76 8.83 1.87 0.68 6.03 -0.1 4.45 -11.25 5.95 6.27 1.15 -0.39 4.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1437.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 13 39 28 73 41 4 40 64 6 21 32 56 19 71 38 14 60 23 63 9 47 68 66 29 36 5 44 70 12 59 26 50 3 51 55 43 65 8 25 24 57 37 52 31 45 61 67 35 58 17 15 27 46 33 18 20 16 42 22 53 62 48 72 7 11 30 54 69 10 34 49 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.57 10 0.05 11 -0.18 12 0.15 14 0.08 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.3 2 -0.57 20 0.27 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.18 26 0.27 27 0.27 28 0.03 29 0.57 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 44 0.15 45 0.15 46 0.37 47 0.15 48 0.37 49 0.15 5 -0.73 56 0.06 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 -0.54 8 -0.2 9 0.14 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 10 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 cation 1 7 donor 3 3 4 9 cation 5 3 4 8 9 14 rings 6 10 16 17 18 21 23 rings 6 28 30 31 32 33 34 rings 6 3 9 11 12 13 15 rings 34 0 0 0 1 1 0 0 1 4