68374597 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 8 8 8 8 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 3 -1 7 1 1 1 2 3 4 5 5 6 6 6 7 8 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 9 10 17 7 7 26 48 17 20 41 11 10 13 27 28 11 12 29 30 14 15 18 19 31 32 16 17 16 33 34 35 36 37 38 39 40 22 23 24 25 26 24 42 25 43 44 45 46 47 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 45 46 47 48 3.8555 -0.8482 1.7401 1.0957 -7.4162 -1.9044 1.4615 5.3793 2.7704 4.7305 1.5648 2.8785 6.3239 0.467 1.7807 0.575 -0.8104 4.1609 6.9366 -3.2485 -5.8953 -3.6134 -4.2068 -4.9369 -5.5301 -7.3101 5.9195 4.5967 4.1935 5.4992 5.7807 7.1248 1.8505 -0.2681 4.8668 4.6122 4.0039 6.1616 7.6105 7.5129 -1.727 -2.9301 -3.9355 -5.2114 -6.2658 -7.6396 -7.9871 -8.3463 -0.3203 0.5189 1.8422 1.4365 2.1241 -0.9009 1.0471 1.4868 -1.0112 0.2413 -0.3534 -2.3808 2.1531 -1.065 -3.0926 -2.4346 -0.4145 -3.1031 3.4202 -0.4544 0.4248 0.6017 -1.0708 1.0413 -0.6312 0.8949 1.2194 2.1913 0.4963 -0.4986 2.4037 1.4574 -4.1593 -3.0038 -2.9174 -2.7874 -4.1851 4.1504 3.8801 3.2016 -1.6684 1.1287 -1.8945 1.8652 -1.1197 1.0486 0.1677 2.4032 0.8191 -1.4644 -0.5802 1.4787 0.6599 0.0766 0.3462 0.4378 0.3451 -0.1493 0.1026 0.1038 -0.5584 -0.3814 -0.3801 -0.6228 -0.6494 0.3562 0.0165 0.0456 -0.0152 -0.7894 0.8502 -0.8198 0.8197 -0.0477 1.3545 0.7463 -1.0714 -0.3986 -1.477 -0.8344 -0.5763 -1.0063 -0.4592 1.3028 0.4281 0.2705 -0.713 0.9211 0.7216 -1.4399 1.5056 -1.4735 1.4531 -1.0813 0.4136 0.6082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413504500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.8708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113617919081597080 10411042 1 17906733601743821726 10493431 412 18265330780514844886 10670039 82 15051744066553490379 10835480 77 18335419063233277273 12236239 1 17346308272873866943 12403259 415 18041837291074813599 12788726 201 17489594419795737257 14341114 176 18336268947013952051 14790565 3 18120657096261314596 14849402 71 18342178895218324065 15183329 4 14333138472238329100 15475509 35 16443896147528616186 15927050 60 18339078315409641774 1601671 61 18410289242295406960 20642791 178 17898015878535501644 21130935 74 18261397703053543891 21267235 1 18197780998813772174 21521721 280 18411701028147803336 21859007 373 17169256054536579533 22224240 67 18187925122547491835 23559900 14 18334295362476076411 23569943 247 9943537310354050229 293599 30 18340768260416851004 3411729 13 18407758149417313570 350125 39 18123748918199754390 4073 2 18261115192778620787 4169191 19 18409166619502080061 4340502 62 17167858673641068362 5104073 3 18115587033038383913 58260988 393 16008739187444288516 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 495.76 18.1 3.28 0.96 13.91 0.59 0.01 -15.62 1.96 -6.5 -0.05 0.32 -0.11 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 7 15 14 12 6 5 8 17 10 13 9 11 4 16 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.28 11 0.13 12 -0.14 14 0.09 15 -0.15 16 -0.15 17 0.54 18 0.14 2 -0.57 20 0.12 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.42 3 -0.52 33 0.15 34 0.15 4 -0.52 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 48 0.4 5 -0.68 6 -0.55 7 0.91 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 6 20 21 22 23 24 25 rings 6 9 11 12 14 15 16 rings 26 0 0 0 0 0 0 0 1 5