53299663 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 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 10 11 11 11 12 12 13 14 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 18 4 8 10 9 14 7 32 13 18 7 10 16 28 29 13 15 14 12 15 19 17 20 17 18 30 21 22 31 23 33 24 34 25 35 26 36 24 37 38 27 39 27 40 41 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 10 2 6 14 3 18 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 -1.0909 -2.4467 1.1449 -3.2595 1.1808 -1.2878 -2.5243 -2.9293 2.2552 -1.1954 4.6964 4.7157 2.2759 -0.0175 3.5489 -4.424 3.5864 -0.0379 5.9729 6.0102 -4.9872 -5.2475 7.1235 7.1424 -6.3739 -6.634 -7.1972 -2.5392 -2.8872 3.521 3.5864 -4.1909 5.9827 6.0482 -4.3575 -4.8292 8.0748 8.1068 -6.8124 -7.2754 -8.2769 -1.5957 0.6049 1.2174 1.6921 -1.6033 2.532 2.8528 -0.7003 0.5584 1.1501 0.5675 -0.9037 -0.9317 0.5147 1.2617 -0.6836 -1.6154 -0.9768 1.2707 -1.587 -0.409 -0.943 0.5756 -0.8741 -0.3937 -0.9277 -0.6531 -1.0755 -1.3912 2.3443 -2.6983 1.7169 2.3533 -2.6692 -0.203 -1.1524 1.0852 -1.3689 -0.1791 -1.1279 -0.6407 -0.4521 -0.3799 -0.0879 -0.2453 -0.2764 -0.1914 -0.1998 -0.0284 -0.0456 -0.277 0.1456 0.047 -0.1453 -0.2268 0.1034 0.1342 -0.0896 -0.3287 0.2931 0.1016 1.3804 -0.9613 0.3357 0.2385 1.5312 -0.8107 0.4356 0.9289 -0.8816 0.1749 -0.1633 -0.6401 0.3675 0.0309 2.2421 -1.9424 0.4447 0.2801 2.5013 -1.664 0.5527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D49CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.6312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.793 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335976563274211608 10050765 1 18122624955243787647 10299344 5 17988926686310864314 11315181 36 17095249124444100005 11524674 6 16272207517998050663 12166972 35 18408325493133224460 12236239 1 17704074005558371859 12516196 113 18412545435929266289 12760667 363 18409167714770857721 13073987 5 18336824191943620600 13533116 47 17917432004278780730 13685833 64 18335421266319274690 13862211 1 18411418436247116943 13914758 101 15285349592197642277 14251764 18 18131351929362497810 14341114 176 18334579049018124574 14849402 71 17702943772288400760 14856354 85 16056595495673184085 15131766 46 14618792787520539266 15196674 1 18339077099843186804 15419008 47 17312813892526553197 15461852 350 16343696635319333645 15716309 27 18343864415876870931 16087824 20 18265330617977007821 17492 89 18195244404361802922 18608769 82 18341609343530078472 21130935 74 18060420213831085278 21150785 3 14851609890539925486 21236236 1 18411699851258094897 21267235 1 18411141308252134862 21792934 111 18410288121335985761 22224240 67 17989203767557357598 23522609 53 18128282114373396145 23559900 14 18042403693670640313 2747138 104 18334869332571852731 335352 9 18411417357867603454 34797466 226 17775570858321601404 350125 39 18413670214427989328 4325135 7 18272931630628913871 4340502 62 17022900164389272362 5104073 3 18339637820597818888 57527295 17 17896575364544128775 5758199 1 18060140963641698042 59682541 35 18338237171063280330 5969126 39 18409161100637793005 59755656 215 18259983760389391578 6691757 9 16630532861061335151 9996256 80 18272368672423226390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.89 20.13 2.02 0.87 0.05 1 0.19 -5.14 3.65 0.32 -0.22 -1.32 -0.12 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.157 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.3 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.57 10 0.27 13 0.44 14 0.19 15 -0.14 16 -0.14 17 -0.14 18 0.77 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.62 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 5 -0.66 6 -0.17 7 -0.06 8 0.51 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 5 2 4 6 7 10 rings 6 11 12 19 20 23 24 rings 6 16 21 22 25 26 27 rings 6 3 5 9 13 14 18 rings 6 9 11 12 13 15 17 rings 27 0 0 0 1 1 0 0 1 6