17951855 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 16 16 9 9 9 8 8 8 7 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 2 2 3 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 25 26 27 27 27 29 29 29 12 13 11 15 28 28 28 20 29 30 48 30 10 13 11 12 31 32 22 14 18 19 17 23 17 20 27 33 24 34 25 35 26 24 25 28 36 37 38 26 39 40 41 42 43 44 45 30 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 1.617 4.8975 -5.0774 -5.2984 -5.3216 0.1984 -3.3392 -2.1589 1.8479 3.1191 4.2616 3.1952 0.977 -0.4531 3.4834 1.869 2.9722 -1.3015 -0.9876 1.2768 -3.2186 4.3733 2.8914 -2.6842 -2.3703 1.788 1.3345 -4.6971 -1.001 -2.1937 3.9811 5.0871 3.4344 -0.9527 -0.3462 5.1063 4.1176 4.857 3.2762 -3.3381 -2.7677 1.3421 1.3693 0.2992 1.9141 -1.079 -1.005 -4.1348 -3.5611 0.0826 -0.2132 -1.7328 -2.2979 3.6971 3.337 4.7446 -1.4561 -1.9408 -1.2167 -3.0733 -2.231 -2.0425 1.1716 2.6153 1.766 -3.1075 -0.7948 2.8703 -1.6776 -3.8443 1.4264 -2.9252 -0.6124 2.2758 3.2432 -1.4827 3.137 3.8431 -0.7765 -1.9057 1.5787 -4.1091 0.0491 -3.1852 -4.6261 -4.3271 0.9722 -3.7619 0.3666 2.4706 4.3348 2.9283 2.9586 2.0736 3.2793 3.7805 -0.7959 -0.0675 0.4911 -1.0404 1.0594 -0.4393 -0.9099 0.4367 0.6868 0.4485 1.0421 -0.3348 0.0795 0.1003 -0.1734 0.897 0.9803 -0.2022 0.4222 -0.34 0.1395 -0.7804 -1.4104 -0.1825 0.4418 -1.4936 2.1418 0.1602 -0.9698 -0.3873 2.0047 1.2508 1.9468 -0.4343 0.6625 -1.2573 -1.5033 0.0753 -2.3201 -0.4138 0.6951 -2.4652 2.0627 2.3104 3.0265 -0.7212 -2.0554 -0.5459 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0111EC6F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.9656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16097371644293709314 10864689 126 17113258837144606813 1100329 8 17906452121711657092 11513181 2 18128813041271705030 12156800 1 18121808061465201382 12925494 130 18338518655595601355 13122387 1 17832982745974323669 13140716 1 18047746289737490994 1361 2 17906728464429542635 15420108 30 17767102570014447098 15483637 11 18265614277962508253 16067690 210 14997100567809641759 18681886 176 18124592248451504090 19930381 70 17976256064905150551 20567600 299 18269554008502861130 20764821 26 18264496078684081869 20775438 99 17764271013095988151 20905425 154 18411707564934566596 21133410 90 17632000984409796673 21860390 5 18341899644702272766 22113638 7 17618214457142875256 23559900 14 18342740736627460818 3014063 31 18408881862621345685 338550 245 18261118426482793077 513532 50 18058742415395941014 653340 110 18411691067907822944 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.67 9.39 6.99 1.23 7.04 4.05 -0.14 -6.04 -0.26 1.28 0.76 -0.5 0.85 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.804 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 6 66 88 16 59 80 36 17 41 23 38 34 62 10 44 61 93 32 48 89 65 55 27 7 33 12 63 68 42 73 53 13 90 18 56 35 21 47 54 76 39 75 37 78 46 4 86 45 15 57 94 22 49 92 50 25 26 77 11 60 43 19 24 72 71 52 70 69 31 5 40 14 30 67 74 79 20 83 8 51 85 2 64 3 81 91 9 84 58 82 87 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.05 11 0.41 12 -0.14 13 0.33 14 0.05 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 0.08 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 1.16 29 0.34 3 -0.34 30 0.66 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.36 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 30 anion 5 1 9 10 12 13 rings 6 14 18 19 21 24 25 rings 6 15 16 17 20 23 26 rings 30 0 0 0 0 0 0 0 1 1