3523871 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 16 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 15 17 21 24 23 25 6 14 15 7 14 16 15 9 10 14 26 11 27 28 12 29 30 13 31 32 13 33 34 35 36 17 18 37 38 19 20 21 39 22 40 23 23 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 2 2 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 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 1.6816 -3.5643 -5.4073 2.1814 4.3771 0.8916 4.0162 3.1641 2.5398 2.4043 2.4437 2.3085 1.6934 3.2724 2.7082 -0.0173 0.2597 -1.4443 -1.8444 -2.3609 -3.1776 -3.6942 -4.1025 -2.5574 -5.7717 4.1923 3.1399 1.5351 1.3882 2.9096 3.4531 1.9381 1.7081 3.3102 0.644 1.6984 0.449 -0.5965 -1.0906 -2.0692 -4.4087 -2.1492 -1.7768 -3.0401 -5.5936 -6.8385 -5.2118 3.6332 -1.418 -0.0773 1.0433 0.9147 0.6473 2.2315 -1.2843 -1.6265 -1.9714 -3.1373 -3.4805 -3.8154 0.2186 2.282 1.5678 3.0428 1.1294 0.0497 1.8047 -0.3597 1.3953 0.3132 -2.0506 -1.0523 -1.6737 -1.1874 -1.1996 -1.5758 -1.7745 -3.5599 -3.3478 -3.9309 -3.9227 -3.4956 -4.901 3.1857 3.6578 -0.4327 2.637 1.9214 -1.3711 -2.4984 -2.8719 -0.6694 -1.2652 -1.9801 0.5688 1.3817 -0.2099 0.0984 0.1943 0.0269 0.3885 -0.1732 -1.5367 0.9744 -1.7431 0.7554 -0.6004 0.0392 0.3275 -0.1251 -0.369 -0.1448 0.6348 -0.9433 0.6161 -0.9622 -0.1824 2.169 -1.185 -0.1711 -2.3434 -1.6321 1.0766 1.928 -1.8186 -2.6923 1.5539 0.8211 -0.613 -0.7492 -1.4383 -0.0796 1.2469 -1.5768 -1.5896 2.9249 1.544 2.7091 -2.1949 -1.0747 -1.0306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0035C51F00000012 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18335709346560008853 108634 29 18186807962857178219 11421498 54 17203616973529916648 114674 6 18408609149462490362 11488393 25 18058187046292256414 12107183 9 17769385920357507449 12363563 72 18053948355129452086 12553582 1 17907030477776118274 12596602 18 16486971847101512785 12788726 201 17617391579857776594 13140716 1 18124866005034172344 13150687 139 18044394922952495060 13402501 40 18333733549897808474 13533116 47 18272654541605168201 1361 2 18341325665499545271 13617811 41 16950283988917148949 14251757 17 18187643557735073465 14659021 117 16682033636706716558 14848160 33 18268702810150762894 14863182 85 18410016563417500444 15003188 105 18188766141584947562 15635459 17 18409452457600684026 17138139 8 16984035885642882327 19930381 70 18339637820381832807 20600515 1 17324885224798513656 20645477 70 18341890783756790668 21133410 32 16522501363111652114 21197605 99 17979358886840807235 21279426 13 18118115871771667461 21285901 2 17894901915455432837 21315764 371 17130976719438163131 22182313 1 17895201047596481219 23184049 29 17906171755179309156 23559900 14 18114741667474172445 33824 294 18411978079038777388 463206 1 18269832176550004423 5309563 4 18341892944341761284 59755656 215 18260826007765381428 6433294 58 18408601435611555835 81228 2 17405988458043031144 9709674 26 18335985285598200875 9777508 108 17262709384141293192 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.68 9.5 4.67 1.37 10.61 0.81 0.13 2.29 -1.29 -5.03 0 0.55 1.15 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1032.353 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 18 7 23 14 3 24 16 25 37 9 26 13 39 4 5 15 40 19 32 22 8 21 6 2 27 10 28 31 33 36 1 29 38 11 17 12 34 35 30 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.29 14 0.01 15 0.24 16 0.3 17 0.29 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 39 0.15 4 0.51 40 0.15 41 0.15 5 -0.34 6 -0.65 7 -0.34 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 3 4 5 14 cation 3 4 7 15 cation 5 4 5 7 14 15 rings 6 1 4 6 15 16 17 rings 6 18 19 20 21 22 23 rings 6 8 9 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 2