5377791 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 17 17 17 15 8 8 8 8 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 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 10 5 9 20 34 3 2 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 -1.0975 -5.8437 -1.0342 2.242 0.6707 2.8927 2.7509 2.5424 -1.6173 -0.2383 2.6539 4.1368 -2.0834 -2.4309 3.3552 4.3733 -3.3955 -3.7428 -4.2251 0.0908 1.5781 3.0307 4.471 4.694 -2.0694 3.1878 4.4327 2.994 5.4351 4.026 3.8092 -3.7742 -4.3779 1.0813 -0.2164 1.176 -3.2737 0.0206 0.2927 1.5028 -0.6706 -0.7505 -0.2358 -0.6988 2.292 -0.9219 0.0057 -0.0498 3.624 -1.5663 0.4437 0.3882 0.6349 -1.9968 2.4545 1.7816 -1.5902 0.0169 -0.2365 4.2617 3.4788 4.145 -1.7794 -0.9108 -2.501 0.6369 0.5332 -2.392 2.4488 0.343 -0.3114 -0.919 -0.6392 -0.8506 0.4552 -2.1727 -0.237 -0.4838 0.3018 0.6102 1.0456 -1.3447 0.1412 1.9596 1.2262 -1.1642 0.1212 -0.5302 0.4189 1.1926 -0.1896 0.5379 -2.3528 1.0138 0.0112 -0.7518 2.1104 2.7651 2.0446 2.2277 -2.0344 -0.6987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00520EFF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.8426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12119455 92 18187645774133513183 12166972 35 17989203712028322408 12403260 363 18340194229057701797 12507560 14 18339070485409064478 12592029 89 18262238811746560139 12616971 3 18343578534712120773 12633257 1 18412255143247501518 13140716 1 18335699485436747674 13533116 47 17894631426762082209 13583140 156 18042131006006762842 14178342 30 17461444916891999530 14466204 15 18121490263644664528 15295992 7 18113339708348616329 15342168 16 18339931536057769189 17349148 13 17917989477689664894 17804303 29 15430323473132830259 17980427 23 17702077310218162360 18186145 218 18342181059321918589 192875 21 18130791122650563640 20715895 44 18199464373044401545 21033648 29 17022888048128157933 23402539 116 15984520253044943791 23558518 356 17974290125145701062 23559900 14 17489597740100998910 345986 75 17826774959844187434 4340502 62 18341902844985410843 474 4 18131358500641134511 495365 180 18186522115698224936 5104073 3 18334581265469163345 633830 44 18202292385696261933 74978 22 18341056306361436246 9971528 1 17917431974107943214 9981440 41 17272834662087692362 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.57 9.54 2.81 1.78 3.8 0.77 -0.58 3.91 -1.93 -3.15 0.07 -0.44 -0.43 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 765.733 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 245.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 21 86 58 8 80 95 35 33 28 10 19 57 7 54 23 92 16 41 34 37 40 50 31 93 12 48 81 13 53 60 63 89 55 52 76 49 62 29 61 77 88 30 24 79 90 27 64 71 36 39 26 42 85 11 14 78 91 59 4 44 72 75 15 32 66 43 70 38 3 9 74 56 46 20 82 87 5 69 17 51 83 45 2 94 6 47 84 22 68 73 25 65 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.05 11 0.28 12 0.28 13 0.18 14 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.01 25 0.15 3 -0.14 32 0.15 33 0.15 34 0.15 4 1.51 5 -0.35 6 -0.55 7 -0.55 8 -0.7 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 8 acceptor 6 9 13 14 17 18 19 rings 20 0 0 0 1 1 0 0 1 1