128444 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8 8 8 8 8 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 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 1 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 19 19 20 20 20 21 21 21 22 22 22 23 23 25 25 26 26 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 36 36 37 37 37 38 39 39 40 40 17 18 24 30 74 35 75 35 41 76 13 16 18 17 20 51 19 56 57 24 28 58 27 29 61 14 17 42 15 43 44 16 45 46 47 48 19 22 49 21 24 50 23 52 53 25 54 55 26 27 32 33 29 31 59 30 35 60 34 37 62 36 63 39 64 40 65 38 66 38 67 68 69 70 71 41 72 41 73 2 2 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 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 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 13 8 14 17 42 1 1 19 10 22 18 49 2 1 20 9 21 24 50 1 1 28 11 30 35 60 1 1 30 4 28 37 62 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 0.4383 2.871 -3.576 -5.6544 -7.3486 -6.257 1.8886 2.3712 -0.9141 5.4456 -3.9818 1.3144 1.007 0.6126 1.4389 2.7427 0.1684 3.2207 4.6483 -1.8888 -1.983 5.0695 -0.6802 -3.2337 4.2205 -0.2174 0.2832 -5.2753 1.0359 -5.5864 -0.7461 3.0649 4.5924 1.7898 -6.3088 -0.0031 -4.5582 1.2451 2.2814 3.809 2.6536 0.9817 -0.4598 0.918 1.5894 0.94 3.4502 3.2017 4.8347 -1.5964 -1.065 -2.3212 -2.7546 5.0186 6.1229 6.435 5.2282 -3.6455 0.33 -5.2835 2.159 -6.5762 -1.7166 2.7666 5.4888 2.7622 -0.4054 -4.8544 -4.459 -3.5758 1.8056 1.383 4.1092 -5.885 -8.0259 2.2933 1.2024 0.2844 1.5861 -0.1496 0.9819 -0.9837 -0.3252 2.3137 0.9868 1.4925 0.4892 -2.6688 2.4135 3.8668 4.2645 3.5063 1.4705 1.277 1.4199 0.0786 -1.2268 0.2312 -1.9711 0.7977 0.0822 -2.9564 -1.8163 1.0716 -3.3778 1.1563 -3.532 -0.6983 0.7259 -4.3499 0.2312 -4.5056 1.9765 -4.9067 -0.8354 0.5888 -0.1918 2.1403 4.0127 4.4783 5.3448 3.9258 4.0876 3.2382 2.3337 -0.1506 1.3116 -1.0115 -1.8742 -0.7053 0.333 1.5469 2.3518 -0.2311 -1.1759 2.0769 -2.7632 1.6104 -3.229 -1.2135 1.339 -4.6618 -4.952 2.0665 2.9828 1.4923 -5.6637 -1.4455 1.0961 -0.0483 0.4344 0.1865 -0.4371 2.0324 1.7558 -2.595 0.6508 0.343 -4.5867 1.0381 1.4453 2.1452 -0.2506 2.434 1.5399 1.3034 0.0828 0.281 0.7307 1.3918 0.9277 0.8854 1.6856 0.0639 1.7542 0.8771 -1.1771 0.8377 2.7242 -0.5263 1.2873 -2.024 -0.3346 -1.1428 -2.3573 0.6202 0.2012 -1.0123 -2.7941 -0.5404 -2.2886 -3.5033 -3.4688 2.6006 1.1422 2.1612 0.0047 -0.833 0.8821 -0.6745 0.3632 -0.1467 2.3963 2.7087 1.2495 0.6373 -0.2305 1.9062 2.649 -0.8835 3.594 -0.0868 2.9809 -2.1539 -0.7172 -0.2351 -2.3953 0.9863 -1.9178 -3.845 -2.3761 -2.7911 -1.083 -2.2554 -4.4161 -3.5342 1.1024 -5.3082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001F5BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 18130518525656187649 11578080 2 17825396438377439764 1361 2 17418098723644910780 13636023 20 17845356804832433001 13636023 51 13038603134550135203 13642711 20 18342455954620066119 15484559 13 18340486673349848539 19315092 285 15338849620814350196 20764821 26 18340221764346166338 20775438 99 17774999119984514790 3298306 158 18333448746564186107 3388396 114 18124619504186766830 44802255 64 16954831650192633278 513532 50 18131067100116588674 66674814 147 17418096507473123004 6669772 16 18271517676050934082 77296 10 16199882678194518241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 777.77 12.12 5.55 3.56 20.47 4.95 -3.7 -7.41 -4.84 -2.94 1.62 -2.28 -0.25 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1662.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 429.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 22 46 29 47 20 2 32 16 6 44 11 41 9 18 30 8 12 38 27 19 31 17 39 34 13 14 33 35 24 21 40 15 10 25 28 4 45 37 5 26 42 7 3 23 36 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.57 10 -0.99 11 -0.73 12 0.03 13 0.36 16 0.3 17 0.57 18 0.57 19 0.33 2 -0.57 20 0.36 21 0.18 22 0.14 23 -0.18 24 0.57 25 -0.14 27 -0.3 28 0.36 29 -0.15 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.66 36 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 0.08 5 -0.65 51 0.37 56 0.36 57 0.36 58 0.37 59 0.15 6 -0.57 61 0.27 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.53 71 0.15 72 0.15 73 0.15 74 0.4 75 0.5 76 0.45 8 -0.66 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 5 6 35 anion 5 12 23 26 27 29 rings 5 8 13 14 15 16 rings 6 25 32 33 39 40 41 rings 6 26 29 31 34 36 38 rings 41 5 5 0 0 0 0 0 1 8