20839325 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 40 23 55 23 5 6 24 25 7 26 27 8 28 9 29 30 31 32 33 10 34 13 35 12 14 36 37 15 38 39 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 4 8 28 3 1 9 7 34 10 13 35 1 1 15 12 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 46 47 48 49 50 51 52 53 54 55 0.3097 -6.9672 -5.9724 0.9121 2.002 -0.209 3.1217 -1.2817 4.1435 4.4433 -3.4645 -2.1277 3.8443 -4.6213 -0.9877 4.5742 -0.3334 -0.1875 2.5172 3.982 0.4658 1.737 -5.9002 0.4902 1.3826 2.439 1.5365 -0.6541 2.6766 3.6401 -2.0828 -1.7211 -0.8706 4.677 5.2186 -3.365 -3.701 -1.9182 -2.2159 -0.4241 2.7882 3.8595 -4.7661 -4.4084 -0.8207 5.6487 -0.0467 -1.38 0.6084 2.16 2.3962 4.5881 -0.0219 2.215 -7.7929 4.9554 -0.4827 -1.6363 2.7096 2.5329 3.652 1.5743 3.7805 1.3511 0.1464 -0.5681 0.053 -1.1831 -0.1905 -0.3448 -1.9254 -2.3031 -1.3954 -3.1066 -2.7843 -1.8142 -2.1722 -0.8487 1.7301 3.1106 3.5089 2.156 3.2809 0.6399 2.0028 4.448 2.8086 4.219 2.2229 0.1097 -1.6613 -0.2606 -0.1788 1.1457 5.5094 -1.042 -1.8067 0.895 -0.5162 0.2519 -1.7805 -3.3198 -2.4053 -1.6117 -3.1333 -4.1266 -3.2797 -1.1343 -1.7899 -0.9209 0.0489 0.5372 -1.1503 0.7501 -0.3169 0.2963 0.1077 1.3693 -0.9703 -1.4822 -0.6871 -0.2718 -1.101 0.2343 -1.1646 -0.0194 0.2569 -0.9289 0.7879 0.8242 1.4293 1.6667 -0.2162 1.0043 1.6567 -0.5624 -1.2368 -0.6336 0.4599 0.9749 1.0336 1.6128 2.2854 -1.3401 -2.2458 -0.7124 -1.7146 0.7778 -0.3114 -0.2677 -0.8636 -2.0047 0.2235 1.258 -2.0573 0.0634 -0.0362 0.566 -1.6359 -0.2456 1.1743 1.5784 2.1231 2.566 0.2397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013DFB9D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.6342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18263932197081946900 11646440 116 18409158910114476418 12788726 201 18341907242725752556 13899415 154 18409738352410069535 14464042 87 18338518543572763562 14681490 219 18410857663536445380 14787075 74 18186522077265656347 14931854 50 18335150773842920606 19026451 147 18336260167995726586 21041028 32 18339633426223717292 21344244 78 18044349674971027442 345986 75 18343298132928796232 552612 73 17823125745329413957 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 11.8 5.31 1.38 18.98 6.85 -0.1 -7.77 2.82 -2.57 -2.1 -0.6 -0.31 -1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 863.168 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279.1 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 33 56 69 100 86 72 3 44 41 76 26 59 31 2 96 81 85 12 74 27 66 30 63 49 43 83 61 95 34 68 52 29 70 51 28 87 93 14 50 62 75 82 19 58 36 22 24 17 99 92 6 42 77 20 25 65 15 84 35 37 67 16 4 9 71 45 47 79 90 55 78 32 18 98 13 89 57 10 23 97 80 40 60 73 8 48 64 11 88 54 39 38 94 7 91 53 5 46 21 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.15 40 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.28 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe 23 1 0 1 4 4 0 0 1 1