10131112 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 17 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 17 16 9 10 25 8 12 26 5 6 11 7 9 8 18 19 10 13 20 21 14 15 12 22 23 24 16 27 28 29 30 17 31 17 32 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 3.3896 1.1936 -4.2281 -1.598 -0.3227 -2.1741 0.968 -3.2764 -0.1512 1.9013 -2.2479 -3.5726 1.4331 -1.1286 3.2821 2.8118 3.7202 -2.5804 -1.389 -3.8031 -2.842 -1.8171 -3.4259 -4.2466 1.6119 -4.9858 0.7262 -1.7858 -1.7499 -0.6385 3.99 4.7905 3.1004 -2.312 1.0583 -0.0248 -0.6928 0.3674 -0.0936 1.4279 -2.0571 -1.1313 0.2914 1.0002 1.236 -3.1647 -0.9049 1.4775 0.422 -0.53 0.7637 1.5093 2.4134 0.0434 2.0156 0.4851 -3.2315 1.7396 2.0608 -3.0831 -3.1413 -4.143 -1.7261 0.617 -0.0761 0.0494 0.1024 -0.0722 -0.0278 1.2703 -0.0228 1.1483 0.0167 0.0265 -1.2072 -1.2075 -0.0555 0.0334 0.0457 -0.0367 0.0131 1.7551 1.9263 2.1056 0.9371 -2.1738 -1.5946 -1.9004 0.0853 0.0699 -0.0938 0.9051 -0.8678 0.0755 0.0844 0.0273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A96A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17545882629111509387 10608611 8 18265612263722826356 10967382 1 18338516335664109206 11471102 20 18337670811095723036 11578080 2 12513508459760323953 11582403 64 16374895277024066671 11640471 11 17559403448568378857 11725454 13 16807539869791384199 12236239 1 17774997930605139749 12390115 104 18049737509706924780 12730499 353 18188486849284384637 13134695 92 17972870363560479390 13140716 1 18336262440122661690 13583140 156 17240469334300863081 14787075 74 18200876296577350283 15309172 13 18335703810584566923 15342168 16 18336273422143599565 15775835 57 18202000997629206445 16945 1 18410293571517193134 1741750 31 18269273633143234328 1813 80 17338728058701491070 18186145 218 18341614784947752372 18219364 16 18334861610273492569 19049666 15 17316759863796434053 204376 136 18408888451048137743 20510252 161 17907860952631250450 21499 59 18411979157028018053 21501502 16 18265048223000809534 21524375 3 18342736321083510543 21639500 275 18337944593738527357 22094290 62 18410011035646494240 22182937 141 18267871772718179272 2255824 54 18269556035495433207 23184049 59 18334575715970600016 2334 1 18193838382466144798 23419403 2 15003885937279254465 23558518 356 17972036105076536362 23559900 14 18272374205211515676 238 59 17829568874123651877 25 1 18410855425926789518 2748010 2 18267029534343034886 3060560 45 18268143167359258246 350125 39 18193284206883021930 474 4 18412825772149105233 5104073 3 18191296277724428488 6333272 397 18411140233903604059 633830 44 18129955485329079101 74978 22 18411983598187751806 77492 1 17702937016462416535 7832392 63 18338516443254517500 81228 2 17828485008982827443 8272917 22 18125445203138439909 84936 182 18202274805910297016 9981440 41 17269723070008860840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.76 6.85 2.97 0.96 0.59 0.96 0.01 -4.98 -0.15 -1.11 0.08 0.97 -0.31 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 736.699 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 -0.15 11 -0.29 12 0.41 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 2 0.03 22 0.15 25 0.27 26 0.36 27 0.15 3 -0.9 31 0.15 32 0.15 4 -0.09 5 -0.05 6 0.14 8 0.27 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 5 7 9 10 rings 6 3 4 6 8 11 12 rings 6 7 10 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 1