4477659 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 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 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 11 15 11 12 34 8 15 35 6 7 25 26 11 27 28 14 29 30 9 10 16 23 17 24 18 19 15 20 21 31 32 33 22 36 22 37 20 38 21 39 40 41 42 43 44 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 4.1352 -2.5773 3.6165 -2.6631 6.9104 5.9155 8.3606 -4.0512 -4.6283 -4.8063 4.4597 2.2043 -0.5603 9.3307 -2.0116 -5.9952 -6.1734 1.5238 1.5328 0.1316 0.1405 -6.7679 -3.8282 -4.1988 6.7872 6.6803 6.0233 6.1363 8.4914 8.5986 10.3606 9.2457 9.1379 4.0508 -2.1231 -6.475 -6.7904 1.9864 2.0688 -0.3743 -0.3791 -7.8323 -4.4264 -2.986 -3.4486 -3.8231 -4.926 -3.3767 -1.3315 1.7344 0.9174 -0.139 -0.8469 0.285 -0.3575 -0.4111 -1.2688 0.1855 -0.165 0.9072 0.8888 -1.5008 0.879 -1.5365 -0.082 -0.2886 2.0941 -0.2979 2.0848 -0.9429 -1.9198 1.1121 -1.6189 -1.325 1.0498 0.7579 0.4059 0.1114 -1.1306 -2.2672 -1.9712 1.8291 -0.6442 -2.204 0.3721 -1.2474 3.0312 -1.2546 3.0213 -1.1509 -2.6335 -2.4759 -1.1674 2.0148 1.429 0.6205 0.243 -1.2429 -0.1881 0.1672 0.3208 0.0671 0.3273 0.2445 -0.679 1.2422 0.0476 -0.2782 -0.4506 0.5809 -0.5429 -0.6029 1.318 -0.1202 -0.5201 -0.2068 -0.607 0.3954 -1.7602 2.2448 -0.4492 1.2812 0.8461 -0.8978 1.1029 -0.6345 0.5817 -0.1961 1.5504 -0.3165 0.866 -1.3138 2.0888 0.0612 -0.6419 -0.11 -0.7921 0.4541 -2.3372 -1.335 -2.4592 1.752 3.0005 2.7756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004452DB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 85.6345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14836405830871190954 10299344 5 18343023302909791162 106641 1 17989485247493186770 10670039 82 10737278052310326254 11315181 36 18130788984284039345 12082328 90 15068614977154743358 12107183 9 17554912978914462619 12236239 1 18270967950981928789 12596602 18 17632295704980569610 12760667 363 18187365432674630313 13583140 156 15698282213912378367 13668630 136 17167864187867360299 13673619 4 18260265244583804020 13685833 64 18113901584549605336 13862211 1 18334294279838356324 14251764 18 18343022216240925728 14739800 52 17201356523410381353 14849402 71 17844808277585219432 15461852 350 16272201995097531013 15716309 27 18411418423393811412 17093844 174 15626219117609835599 17780758 139 17917992780777750947 1813 80 18261127265630684997 20281389 69 13038909919626338634 21150785 3 13767926819298743762 21267235 1 18260831493013540484 21756936 100 16343702110795890101 22224240 67 17775282772999955382 22288116 15 11819288766428685072 2297311 6 14706925173174463567 23035841 295 18412545422685811230 23522609 53 18194151639975071148 23559900 14 17096093626441498645 246663 6 18186523198684195538 397830 11 15912469350983125642 4938544 92 18059016069037128673 5219985 9 18407761439499704780 54039377 194 18114184154748608622 559249 180 18341895204185414919 57527295 17 17168964761391359667 58260988 114 17896895442502819275 59682541 35 18411698820824257282 5969126 39 17967809431744423644 59755656 520 11024109837461701525 636775 72 14835856036782881179 636775 8 17095816464186739154 9953998 17 17632293479897580403 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 472.21 23.21 1.85 1.27 42.05 0.24 0.3 -13.23 7.61 -0.55 -0.55 -2.13 0.16 -1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 988.92 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 20 15 3 29 16 14 4 18 26 19 2 9 22 24 12 6 8 30 11 27 7 5 21 25 17 10 28 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.57 10 -0.14 11 0.57 12 0.12 13 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.14 3 -0.55 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 6 0.06 8 0.12 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 6 12 13 18 19 20 21 rings 6 8 9 10 16 17 22 rings 24 0 0 0 0 0 0 0 1 7