5739868 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 8 8 8 8 8 7 7 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 3 -1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 19 20 22 23 23 23 18 21 9 9 22 10 21 26 18 21 31 15 22 32 12 12 13 14 16 17 18 14 24 25 19 20 19 27 20 28 29 30 23 33 34 35 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 13 10 24 14 25 11 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 35 -5.5017 -4.5881 -1.6838 -3.6986 6.3619 -2.914 -5.0644 5.4343 -2.8668 -2.4539 1.3256 -3.3087 -1.0616 -0.1278 4.0582 1.7965 2.1925 -4.7214 3.1722 3.5683 -4.2135 6.4686 7.8262 -0.8323 -0.4362 -2.2566 1.1407 1.8249 3.5404 4.1912 -6.0238 5.7115 7.9343 8.608 7.9397 1.2258 -3.1978 2.2066 2.8224 -0.8081 -1.6345 -0.9937 0.2637 1.9779 -0.3331 -0.1302 0.6277 -0.1597 -0.2696 0.1325 0.5292 -0.6612 0.346 0.6615 -0.529 -2.0271 -0.1973 0.1478 -0.0135 -0.4706 -2.3533 0.9712 -1.1802 1.1827 -0.965 -1.2459 0.7578 1.2342 -0.2505 -0.2892 -0.699 0.2434 0.1827 -0.4597 -1.365 0.4519 -0.2306 0.5189 -0.1022 0.3724 -0.0425 -0.0102 0.7224 -0.242 0.3304 1.0812 -0.9836 -0.3489 1.2688 -0.7958 0.1616 -0.3065 0.2524 1.7719 -1.2671 0.7431 1.825 -1.865 2.149 -1.5643 -0.4507 1.3647 0.3151 -0.4002 1.2485 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057955C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18120374522264034675 10595046 47 18260268573045690882 11089746 13 17167864179857706828 11315181 36 17967534596728603540 11524674 6 16773797021692267247 11545043 162 18341612646112178426 12091667 2 18040156227410060370 12107183 9 17539677015822471736 12166972 35 17603870056405683700 12236239 1 17168142325780965424 12403259 415 17989198266131246952 13288520 33 18410293644547448499 13583140 156 18131910459699691287 13668630 136 16415478255352624396 1420 363 17918280865614431494 14573314 32 18340489976490091190 15183329 4 18334859377660703578 15961568 22 18116990186144269148 17844677 252 18410298042773444152 18681886 176 18334853978649331688 18927931 339 18409451414451301199 19489759 90 18334295366159133562 200 152 15864064377697757647 20567600 75 18201163174549034102 20645477 70 17131556029401816494 21033648 29 17703776012311462792 21065201 7 18410288099280446035 21267235 1 18335142050954499203 21623969 137 17203334407895438686 21792961 116 17846223229354532126 220451 1 18040714749326169554 2297311 6 18410577309904544291 23081809 10 17530686507459475690 23402539 116 18261107495468777510 23536379 177 18260267426558441906 23557571 272 18343866597799677457 23559900 14 18413102866274861929 23569943 247 14475863800945400652 335352 9 18408880738284237869 3545911 37 18411418393176098521 4073 2 18260272949665410378 4214541 1 18410292505974900713 542803 24 17167580488213491602 59755656 215 18413107238726006342 6327066 14 17752475465972118213 67856867 119 18115312296934419700 7495541 125 18059858415307934584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.06 17.15 2.04 0.96 20.98 0.06 -0.01 2.13 2.18 -4.8 0.04 0.8 0.01 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 912.893 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.11 11 0.03 12 0.22 13 -0.15 14 -0.18 15 0.12 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 0.69 22 0.57 23 0.06 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.37 32 0.37 4 -0.52 5 -0.57 6 -0.54 7 -0.49 8 -0.55 9 0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 11 15 16 17 19 20 rings 6 6 7 10 12 18 21 rings 23 0 0 0 1 1 0 0 1 21