22751870 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 17 7 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 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 4 5 6 14 9 10 20 11 12 21 7 22 23 8 24 25 13 14 26 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 39 18 40 19 41 19 42 1 1 1 1 3 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 1 1 2 1 1 1 2 1 2 1 1 1 8 7 13 14 26 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 39 40 41 42 6.2174 -2.7959 0.5299 -3.9052 -3.2875 -1.7848 -0.4316 0.6849 -4.2361 -3.5384 -4.3193 -3.882 2.0779 0.5993 2.3816 3.0545 3.6618 4.3348 4.6385 -4.8007 -2.4763 -2.0254 -1.6264 -0.5009 -0.1668 0.5131 -3.8147 -3.9324 -5.3226 -2.6777 -3.3061 -4.3813 -5.257 -3.8948 -4.6585 -4.7854 -3.1533 -4.1553 1.6498 2.8322 3.8855 5.0859 -1.3687 -0.6757 3.3294 -1.0084 0.0548 0.1051 -0.0202 0.7877 0.1809 -2.235 1.0967 -0.9307 0.2436 2.2115 -0.3303 0.3194 -0.8285 -0.1788 -0.7528 -1.3073 0.5676 1.1704 -0.265 0.2787 -1.0874 0.7178 0.0175 1.1948 0.2134 -2.0717 -3.0876 -2.5287 0.7232 1.934 1.5886 -1.4281 -1.7047 -0.4104 -0.3892 0.7656 -1.2698 -0.1129 -0.4964 -0.1495 -0.1474 0.7456 -1.3186 0.5554 -0.1513 0.5468 1.6428 1.5747 -0.8961 -2.3199 0.2845 0.1564 -0.9501 1.2774 -1.1917 1.036 -0.1986 0.1886 -1.847 0.6381 1.5757 -1.2039 -0.1463 1.6298 2.6452 1.4051 1.7998 2.2311 0.9262 2.2108 -0.4782 -0.3372 -1.8216 -1.9541 -2.5868 -3.2451 -1.75 2.2431 -2.1596 1.819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015B2A7E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.0364 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 14836115559448277179 11543360 7 15574716914933245664 11796584 16 18040712520607758874 12107183 9 14976897994631557278 121448 382 8790591577520005953 12363563 72 18410296921269800736 12553582 1 18408038494274092434 12596602 18 14476952385923744626 12633257 1 18264229022635056323 12670546 56 15626214719589613890 12707595 3 18334293205627170345 12760667 363 18270397162465733738 12788726 201 18122333588883885809 12892183 10 13830131680965886022 12916754 54 18265897046246452075 13167823 11 16415473874301495822 13544653 18 17988923375149548672 13631057 29 11242554275044228889 13673619 4 17532109331002887203 13675066 3 17775297074908462531 13760787 19 16950559960954309915 14178342 30 15051187773878531159 14251757 5 18041839502535221277 14252887 29 18272651264339211234 15183329 4 13334733519116930754 15788980 27 18413103957238720598 15880784 105 17203600510683179466 17357779 13 18341879771566684476 17844677 252 18041003946538150588 17980427 23 13830128408195551881 1813 80 18272384061301825028 18186145 218 17748824146036151537 18222031 100 18272640260654207932 19050596 39 15769777965655413610 19141452 34 17632296757231667535 19784866 240 17775276214542339519 200 152 16487244474514249909 20281475 54 17704069633381761384 20325693 3 17022901246831501415 204376 136 9295283945771159792 20645477 70 18268133422083452237 20693207 138 17750518562485072939 21065198 48 15985099743096789522 23175994 123 18408041814405358549 23402539 116 18337113371907082760 23557571 272 18268991990826556956 23559900 14 18187079564505493128 26918003 58 16271924891827555370 2916195 48 11963398440251537014 314173 85 18342453721268616624 5924683 9 15985096440641550543 6049 1 17823132505338755565 7615 1 17273701055965700473 81228 2 18195532497577142352 9971528 1 18201429307354248752 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 382.92 12.2 2 1.67 7.14 1.4 -0.29 -6 -0.84 -0.39 0.14 -1.91 -0.58 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 761.952 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 228.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 23 39 17 35 14 27 24 5 10 18 33 38 6 34 12 36 13 21 4 3 30 37 28 29 22 7 20 15 32 19 26 9 8 11 40 31 2 25 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 13 -0.14 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.81 3 -0.56 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.27 6 0.27 8 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 1 3 acceptor 3 4 9 10 hydrophobe 3 5 11 12 hydrophobe 6 13 15 16 17 18 19 rings 19 1 0 1 0 0 0 0 1 1