2859888 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 20 20 20 21 21 21 14 33 14 19 20 19 8 12 28 7 8 9 22 10 11 23 14 24 13 25 26 12 15 13 27 16 29 17 30 18 31 18 19 32 21 34 35 36 37 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 6 7 8 9 22 3 1 7 6 10 11 23 3 1 8 5 6 14 24 3 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 -5.1384 -4.6886 3.9898 4.3341 -2.0607 -2.44 -0.932 -2.893 -2.6594 -0.0813 -0.6327 -0.6773 -1.5722 -4.3135 1.3193 0.1496 2.1233 1.5388 3.5709 5.4004 5.6629 -2.9999 -0.794 -2.8323 -2.549 -3.6471 0.2513 -2.4301 -1.5391 1.7642 -0.2887 2.148 -6.0763 5.902 5.7769 6.7339 5.1506 5.2743 0.1797 -1.3117 0.4508 -1.8062 -1.3056 1.0297 1.2094 -0.4221 1.6861 0.0259 2.4527 -1.1609 2.707 -0.5867 0.1083 -2.2072 -0.9511 -2.105 -0.8456 0.685 2.1674 1.634 1.3857 -0.7455 0.9881 2.154 3.059 -2.2054 3.533 1.0142 -3.1224 -2.9379 0.086 0.1307 0.3427 2.3826 2.7353 2.527 -0.9098 0.7542 0.0176 -0.2764 0.1979 -0.4668 -0.7679 -0.592 0.9108 -0.3477 0.0262 0.1256 0.9426 -0.1551 -0.4369 0.5647 -0.0197 0.4897 -0.1078 -0.0539 0.1049 -1.1988 -1.8414 -1.6396 1.747 0.967 -0.1149 0.4844 1.6378 -0.8433 0.9572 0.831 -0.6381 0.747 -1.0241 0.0546 -0.6787 1.0634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BA37000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335979753654216396 10670039 82 18335436651525632644 10906281 52 18129104433997632389 1100329 8 18193840576687946441 11112241 14 17056096769299101056 11578080 2 17750781152174650613 12390115 104 18200049364616712672 12403260 363 18338790101422703402 12596602 18 17385999620275992080 12916754 54 18267022765363670150 13027679 85 18411979195994206805 13140716 1 18048323528445699939 13533116 47 17168130205947902122 13583140 156 13841135644913179806 14787075 74 18338230578314795718 14790565 3 18411986844930372249 15196674 1 18410010996786040764 15927050 60 17405991142123531284 16945 1 17544755630098428431 18769570 83 15357967920450175621 200 152 18410569570516005751 20510252 161 18412545379472212450 21029758 11 18412821400362884789 21267235 1 18337117773689950734 21501502 16 18122341268359062499 21623110 236 18410300224047397728 21652331 79 18412543223815497420 23352939 185 17988926690637532801 23402539 116 18342168990458886351 23557571 272 18131079216456460548 23559900 14 18410570730183679148 312423 11 18265057938143148958 34934 24 18410285913659290743 350125 39 18336827481851931746 3545911 37 18335702767514013292 392239 28 18337960094143617336 474 4 17967538999740157508 474229 33 18408602582615535726 5104073 3 18336547110349215282 5486654 2 18410013277339887062 7097593 13 17250608772850415803 9709674 26 18268998583337826606 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.71 10.25 2.72 0.84 8.01 0.86 0.04 1.61 -0.55 0.62 0.69 -0.49 0.14 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.016 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 9 24 16 13 20 7 25 23 4 17 3 21 10 5 26 22 12 15 28 11 8 6 18 27 19 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.14 11 -0.29 12 0.1 13 -0.29 14 0.66 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.63 2 -0.57 20 0.28 27 0.15 28 0.4 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 5 -0.87 7 0.28 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 14 anion 5 6 7 9 11 13 rings 6 10 12 15 16 17 18 rings 6 5 6 7 8 10 12 rings 21 3 0 3 0 0 0 0 1 2