444473 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 7 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 27 6 8 28 4 5 15 16 6 17 18 19 20 21 22 9 23 24 10 25 26 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 41 42 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 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 3.1108 -3.1093 0.6284 -0.6591 1.9024 -1.8939 4.3024 -4.2937 5.5598 -5.5583 6.8238 -6.815 8.0805 -8.0789 0.6271 0.6366 -0.6694 -0.673 1.8973 1.886 -1.8637 -1.8761 4.2974 4.323 -4.2823 -4.3093 3.1232 -3.1288 5.5815 5.5425 -5.5862 -5.5458 6.8234 6.8405 -6.8086 -6.8266 8.111 8.9716 8.1279 -8.1144 -8.9646 -8.1323 -0.3497 0.3542 -0.3812 0.4495 0.466 -0.4515 0.4867 -0.4925 -0.381 0.3646 0.4782 -0.5055 -0.3771 0.3393 -1.0427 -1.0303 1.1075 1.0939 1.127 1.1023 -1.0888 -1.1046 1.1185 1.1466 -1.129 -1.1477 -0.9468 0.9554 -1.0122 -1.0536 1.0004 1.0326 1.0904 1.1654 -1.1225 -1.1882 -1.056 0.2573 -0.9767 1.0132 -0.3028 0.9434 0.0257 0.0263 0.0413 0.0443 0.0256 0.032 0 0.004 -0.0089 -0.0108 -0.0575 -0.0559 -0.0309 -0.0351 -0.8348 0.9266 -0.8337 0.9322 0.9013 -0.8678 -0.8601 0.913 -0.8965 0.8761 -0.8891 0.8835 0.852 0.8495 0.8886 -0.8759 0.8832 -0.8814 -0.9668 0.7965 -0.962 0.8017 -0.8891 -0.0677 0.8838 -0.897 -0.0693 0.8763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C83900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -12.4567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17846502556520612363 12091667 2 18260548927362939467 13533116 47 17023453176019972952 14123256 10 18410573980856490338 14251764 18 18411419492418623169 14251764 46 18410856563934782854 17834076 25 18410011039498278383 18006028 8 17489587865755017753 20621476 8 18187363216223423447 22224240 67 13973962104104290956 23521765 1 18341894095129018369 28498 318 18412544284651307750 33684 2 18410573980856490347 42788 4 18411136944106341649 59567204 34 17458898238210819877 8209 1 18410573989451699692 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 26.13 0.79 0.61 0.17 0 0 0.3 0.68 0.01 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 491.447 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 40 27 8 26 38 45 17 11 24 5 28 19 20 44 15 46 35 41 48 47 29 36 16 2 33 37 12 30 21 32 13 25 6 3 18 14 9 42 23 22 7 4 10 39 43 34 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.9 2 -0.9 27 0.36 28 0.36 5 0.27 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 1 donor 1 13 hydrophobe 1 14 hydrophobe 1 2 cation 1 2 donor 14 0 0 0 0 0 0 0 1 1