4661807 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 16 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 21 22 22 23 24 25 25 25 26 26 27 27 28 28 29 18 24 14 21 7 8 11 13 14 44 15 19 21 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 40 41 42 43 16 17 18 17 20 45 23 25 46 47 23 48 22 24 26 49 27 50 51 52 28 53 29 54 29 55 56 1 1 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 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 56 3.7587 -1.8916 4.6649 -5.7331 -2.7847 2.8102 -5.0831 -5.8618 -5.7909 -6.3057 -4.986 -4.9173 -4.1578 -1.7267 1.8475 -0.4036 0.5613 2.1454 2.7371 -0.1004 3.7811 3.7258 1.1693 3.7841 3.6448 3.7205 3.8266 3.755 3.8104 -5.2148 -4.0103 -6.5948 -4.9023 -6.634 -5.1133 -5.9058 -7.3991 -3.977 -5.4911 -5.9319 -4.4168 -4.1732 -4.6335 -2.6196 0.2467 1.7339 3.0727 -0.8045 1.3931 3.3364 4.6837 3.6138 3.6904 3.865 3.7459 3.8404 -0.3823 -2.949 0.0987 1.0109 -1.9547 -0.9425 1.2815 2.3178 2.5388 3.2181 0.0624 -1.2954 -2.3344 -2.2907 -1.1118 -1.813 -1.5942 -0.8882 -1.8946 -1.5725 0.0736 1.2656 -1.1187 1.1852 -3.0857 2.5187 2.3627 3.686 3.608 0.4753 1.4818 2.3078 2.6718 2.2863 3.1897 4.2314 3.2902 0.4387 -0.0663 -1.6678 -1.2112 -3.2978 -2.4735 -1.3643 -1.7283 -2.2446 -1.3828 -1.7604 -0.9588 -3.6507 -2.7737 -3.7602 2.5986 2.3259 4.655 4.5165 -1.8708 0.8134 2.0855 0.0931 -1.0815 1.1255 1.3751 -0.5506 1.858 0.5928 -0.7195 -0.0187 -0.8387 -0.2289 0.0689 -0.5987 0.3868 -1.2901 2.2388 -1.9309 1.2242 0.3499 -2.2763 -1.0429 2.0109 0.979 -1.8005 0.2174 -1.1715 2.1031 1.2574 -1.3634 -0.9491 2.5119 2.4199 0.4849 0.6296 -0.9299 -1.685 0.1701 0.9526 -0.3175 -1.8153 -1.8894 1.4169 2.4755 3.1499 -2.7355 -3.3294 1.125 1.8616 2.8722 2.063 -2.8868 0.7077 -1.7658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047222F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18410865390589435889 10674148 151 18263372546554803948 10981352 41 13696172708156600937 11399510 152 17241911800143696953 12047536 79 14923942341384326591 12107183 9 18266161843285657707 12422481 6 17604145909834336117 13383661 66 12649663638865251152 14251764 38 18270403909679877797 14347329 18 18130233738995648665 14739800 52 18266730462368166051 14848178 5 8790611364528634349 14932702 115 17847058896277227465 15082195 135 17917997161670806175 15163728 17 18202012057296789479 15238133 3 18411695500408485106 15975801 100 17897178931054196996 16067690 210 18113615707875690089 16708801 149 18272086038180529145 20691028 202 17916599618479616193 20775438 99 11887664096336362644 21302155 148 18341613746035548245 21458453 9 18117025280933208505 21599406 157 12679170606003294673 22122407 14 18336546135212511657 23559900 14 18130516231743095694 249057 25 18339906178781778503 2748736 6 18341045225831505501 2838139 119 18129381660391688620 316301 35 10953457453347852029 3680242 22 18336827472992900601 4144715 1 18338244872088036126 484985 159 9837130418870446444 5104073 3 17459461320121141155 57591035 28 17192381952894711101 8863177 126 12107786311199898159 9849439 229 18339928117838359391 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 15.12 4.66 2.23 25.48 2.75 -0.25 13.33 -3.39 0.03 -0.62 -2.22 -0.63 -3.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1214.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 69 61 11 25 63 8 53 75 22 6 39 37 42 73 58 64 52 36 57 67 71 2 17 29 44 13 10 47 74 23 56 4 49 48 40 65 14 26 27 28 72 68 70 38 5 24 54 18 50 45 3 19 59 51 46 7 55 12 30 66 20 41 32 15 31 9 60 16 33 34 62 21 35 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 11 0.27 13 0.3 14 0.54 15 0.12 16 0.09 17 -0.15 18 0.1 19 0.3 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 44 0.37 45 0.15 48 0.15 49 0.15 5 -0.73 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 7 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 7 8 9 10 rings 6 15 16 17 18 20 23 rings 6 22 24 26 27 28 29 rings 7 1 6 15 18 21 22 24 rings 29 0 0 0 0 0 0 0 1 2