65013 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 14 18 10 13 8 13 14 10 13 34 7 8 10 11 12 23 9 15 24 25 26 27 28 29 30 31 32 33 16 17 19 35 20 36 22 37 38 21 39 21 40 41 42 43 44 1 1 2 2 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 1 1 2 1 1 1 1 2 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 -2.1376 -1.3269 -3.122 -1.3029 -2.1969 -0.2979 0.7158 -0.3504 0.6043 -1.3029 0.0211 1.5227 -2.2636 -1.2951 1.8507 2.0095 2.8427 -2.2008 3.1703 4.0034 4.1672 -3.1107 1.4397 0.8853 0.1346 0.77 -0.6697 -0.5275 2.3846 0.9675 1.9172 -1.7193 -0.2924 -2.8862 1.278 2.7235 -1.1975 -2.5939 3.2982 4.7796 5.0708 -3.1818 -4.1155 -2.738 -2.2786 3.7261 -0.129 -0.3115 1.7783 1.6847 2.484 0.3365 -0.5445 2.4996 3.3065 3.3753 0.3954 -1.7741 -0.8391 -0.3128 -1.6378 -3.6981 -0.5874 -1.9124 -1.3871 -4.1739 1.8381 -0.0635 -1.4737 3.7033 2.6925 4.1729 3.7884 4.2333 2.8112 -2.0721 -2.2075 2.3128 0.3091 -2.0514 -4.1158 -4.0326 -0.1802 -2.5352 -1.6013 -5.2651 -3.755 -3.8374 -0.4932 0.253 1.9233 0.4671 1.0888 -0.4177 -1.1909 -0.3344 -1.1114 0.3264 -2.2688 -0.2541 1.2091 0.532 -0.3353 0.9434 -0.8972 -0.4642 1.6666 -0.1739 1.1079 -1.5766 -1.6937 -2.056 -1.4515 -2.9652 -2.8579 -1.8904 -0.7921 0.1343 0.598 1.4991 0.4989 1.6104 1.446 -1.8949 -0.6045 0.5024 2.6654 -0.6087 1.6711 -1.584 -1.4587 -2.5498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FDF500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.6411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 18268707388739420015 11578080 2 17167863075587155188 12553582 1 18335714857230467894 13004483 165 18269250495828032158 13083527 12 18050548936028190450 13140716 1 18337964488022066779 13294875 104 16472041844990880483 133893 2 17753612643670885524 13681431 1 18046336702476281806 16945 1 18342462504059862440 19049666 15 17187286764851802758 20028762 73 18199188387446890517 20600515 1 18343301461449010845 21033648 29 17914893141018320504 21421861 104 17906468958242323467 21452121 199 18124020493102767954 22112679 90 18338531840158736467 22393880 68 16615885449679985479 23419403 2 17476026613949868175 23598288 3 17751637637937087542 257057 1 18268140045070877947 2748010 2 17834416526591086871 350125 39 16315570796119049056 394222 165 16817403897351301153 404807 78 15161195354905004806 5265222 85 17690587203461183366 6442390 28 17910111313419901305 81228 2 18410283688359867994 90316 7 17534357638734386244 9925002 15 18339934804184359685 9981440 41 17255932617263826312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 5.52 5.33 1.68 0.46 2.1 0.1 -7.26 -0.72 0.81 1.91 0.3 0.39 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.551 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 12 7 4 13 3 8 9 11 5 2 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 0.62 13 0.69 14 0.58 15 -0.14 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 34 0.37 35 0.15 36 0.15 39 0.15 4 -0.47 40 0.15 41 0.15 5 -0.49 6 -0.12 7 0.14 8 -0.03 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 11 12 hydrophobe 6 15 16 17 19 20 21 rings 6 4 5 6 8 10 13 rings 22 0 0 0 0 0 0 0 1 3