45269895 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 17 17 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 21 22 22 23 23 24 20 21 8 6 8 26 14 19 41 10 11 12 8 9 13 25 14 15 27 28 29 30 31 32 33 34 35 36 37 38 16 17 39 18 40 18 42 43 20 21 22 23 24 44 24 45 46 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 7 8 9 13 25 3 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 0.7717 3.8029 -3.7894 -2.2632 1.3054 -3.1897 -1.4816 -2.649 -0.7582 -3.7933 -4.3028 -2.4387 -1.9546 0.5827 -1.4566 1.2252 -0.814 0.5269 2.3804 2.2425 3.5839 3.3082 4.6495 4.5117 -0.8162 -1.2881 -4.4149 -3.0076 -4.4309 -4.9586 -3.8869 -4.9433 -3.1145 -1.9625 -1.6498 -2.6897 -2.4324 -1.1123 -2.502 2.271 1.209 -1.3577 1.0273 3.2174 5.5943 5.3415 -1.4702 0.8917 0.5931 -1.139 0.4852 -2.1232 0.9717 0.1458 1.7015 -1.5988 -2.3653 -3.4322 1.9458 1.44 2.6479 2.1249 3.3328 3.0714 -0.363 -1.3059 -0.2609 -2.1469 -1.1016 -2.0447 0.2695 -1.4058 -2.3664 -1.3204 -0.7212 -3.1817 -2.6447 -1.4922 -4.21 -3.81 -3.2927 2.6664 1.4004 2.5109 2.867 1.9422 0.6264 4.0694 3.6055 -2.8871 -1.0351 -2.6994 -1.6186 2.2589 0.6237 0.3837 0.616 -0.1457 1.266 0.7252 0.1489 -1.4537 0.879 -0.4154 2.3477 -0.1326 -0.6009 -1.164 -1.6324 -1.9139 0.2923 -0.7262 0.9899 -1.0473 0.6689 -0.3497 1.7799 0.4875 -1.9295 -2.1661 -1.3116 0.5537 1.8543 1.0345 -0.7882 0.4969 -1.1617 1.9728 3.1695 2.762 -0.4032 -1.3971 1.6186 -2.2167 -2.7162 -1.8382 1.2024 -0.5996 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B2C38700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.2777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17702940483313960192 11370993 70 17701823180812916091 11477941 20 17753080253428050646 11552529 35 17988638558640847882 11578080 2 18270107041694126041 12035759 4 18049462610023821300 12156800 1 17330212457392682631 12160290 23 17389094547550081228 12363563 72 18113337539332096562 12403259 327 17274273733545203145 12422481 6 18127716897415026107 12553582 1 18040719151451253291 12633257 1 17774451460051123082 13004483 165 18116692093563660435 13009979 54 18270136697888318921 13083527 12 18116138051694566936 133893 2 17679041514586659541 13544653 18 18201995577285468643 13583140 156 18050537700958260170 13931106 250 18189324667805885109 14081887 123 18130783438943657938 14863182 85 17763744694923993096 17357779 13 18268972276409379231 1813 80 18260832630625953587 19141452 34 18340493253239148561 20600515 1 18335978761353104091 20626108 58 18263353862380747257 20775530 9 18339640173871196415 21421861 104 18049468099213733787 21756936 100 16558170723260080168 23419403 2 17910638215892590641 23559900 14 18131345302544432944 23598288 3 17316226664839190997 26353 1 17748826332090240068 3027735 51 18123732176733648695 340366 18 18259707805157455813 392239 28 17487890323144411970 404807 78 15446350379695526875 46194498 28 17606948766805578959 57527293 21 18335134246961914968 81228 2 18336552633355592395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.82 8.12 4.14 1.94 2.8 0.74 0.35 -7.25 2.41 -2.34 -1.95 0.23 1.2 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.354 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278 Conformer RMSD 7 2010.04.19 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 54 66 61 21 70 10 45 58 3 52 41 53 39 32 47 43 49 67 48 38 37 4 22 69 17 14 11 29 68 46 18 59 19 56 16 15 9 55 20 40 62 30 31 42 13 50 26 7 63 24 25 12 27 64 60 35 36 57 28 34 44 51 6 23 5 8 33 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.18 20 0.18 21 0.18 22 -0.15 23 -0.15 24 -0.15 26 0.37 3 -0.57 39 0.15 4 -0.73 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.6 6 0.3 7 0.2 8 0.57 9 -0.14 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 8 1 13 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 4 6 10 11 12 hydrophobe 6 19 20 21 22 23 24 rings 6 9 14 15 16 17 18 rings 24 1 0 1 0 0 0 0 1 2