3645286 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 35 8 8 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 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 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 21 12 22 8 9 12 11 14 20 22 26 13 20 10 15 13 32 33 11 16 17 14 18 34 35 19 36 21 37 23 24 22 38 21 39 25 29 40 30 41 27 42 28 43 28 44 45 31 46 31 47 48 1 2 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 45 46 47 48 -2.5437 -0.3662 4.8635 -0.1288 -2.64 3.5231 1.7459 -0.6983 1.2884 -1.7895 -2.364 -0.8619 2.1129 -2.3589 -0.1456 -2.344 -2.6269 3.1298 -0.6891 2.4367 -1.7957 3.9323 -1.8327 -3.6632 2.0687 4.2103 2.7687 3.8726 -2.0785 -3.9091 -3.1167 1.577 1.4585 -2.8198 -2.7612 0.6911 -3.2112 3.3968 -0.2409 -0.9936 -4.2991 1.232 5.042 2.5174 4.4165 -1.4561 -4.7185 -3.3071 1.7275 1.9469 0.8043 2.0525 0.4644 -0.7552 0.0501 1.9205 2.4006 1.0736 0.1353 1.9285 1.3261 1.8241 2.6532 1.0352 -1.2783 1.6221 2.594 -0.9275 1.795 0.5257 -1.8787 -1.9794 -2.3311 -1.8563 -3.3486 -3.1099 -3.2009 -3.3015 -3.9121 2.4907 3.396 2.0056 2.5859 3.3318 0.4109 2.641 3.1925 -1.3679 -1.5223 -2.4946 -1.6658 -4.3749 -3.9596 -3.6794 -3.8552 -4.942 4.4109 -3.5581 1.4251 -1.2424 -1.87 0.292 -1.0851 0.0711 -1.3458 0.3563 -0.6534 -2.4284 -0.7379 -2.2797 1.1404 1.6487 -0.2567 0.0832 2.4261 -0.5786 2.6774 0.6728 0.7126 -0.861 -0.9319 0.7903 -0.4199 0.4676 1.0832 -0.4903 0.4818 -2.4 -0.9219 -3.2569 -1.6029 1.0059 1.8554 0.3389 3.2152 1.1756 -1.6139 -1.6011 1.4595 -0.6623 0.8631 1.8337 -0.9572 0.7692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00379F6600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.2635 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 12654174780829791121 11578080 2 18195234745202179701 11828532 37 15939771423398217011 12422481 6 17972065594838936433 12539773 59 16981215268707524295 12633257 1 17983864384959143898 12788726 201 17275100588165073065 14787075 74 17411062051106840436 17974551 9 17057249843679984250 19315092 285 16982359173719483655 20764821 26 16969703287676837430 20775530 9 18336264630071283258 23419403 2 17982986123791610361 23559900 14 17610329816532285399 24941158 1 13306385170893926463 3380486 145 18187371999848788164 3380486 77 18127157228764488433 345986 75 18058182794026525211 3493558 16 11880081520442941691 35225 105 16912892853124085547 392239 28 17486192703230013208 469060 322 18041562550343156748 550186 83 16614555964228071707 57527295 17 17843674711540723103 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.25 7.4 4.9 3.16 6.48 3.91 -0.69 5.29 -2.57 -2.01 -1.32 -2.99 -3.64 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1351.939 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 18 8 5 16 25 28 26 13 15 6 24 27 7 17 20 19 14 12 10 23 11 3 9 21 22 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.11 10 0.09 11 0.28 12 0.57 13 0.03 14 0.31 15 -0.15 16 -0.15 17 0.09 18 -0.14 19 -0.15 2 -0.57 20 0.5 21 0.11 22 0.62 23 -0.15 24 -0.15 25 -0.14 26 -0.04 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.7 6 -0.23 7 -0.62 8 0.12 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 17 23 24 29 30 31 rings 6 6 20 25 26 27 28 rings 6 6 7 13 18 20 22 rings 6 8 10 15 16 19 21 rings 7 4 5 8 10 11 12 14 rings 31 0 0 0 0 0 0 0 1 1