12441 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 8 8 8 8 7 6 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 18 18 18 19 20 20 21 22 23 23 24 24 24 15 23 17 23 19 40 21 24 6 11 18 7 8 25 9 10 13 26 27 12 16 14 15 12 28 29 30 31 14 20 19 17 17 32 33 34 35 21 22 36 22 37 38 39 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 6 5 8 7 25 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 36 37 38 39 40 41 42 43 0.9547 -1.0219 2.517 4.5811 -3.0471 -1.6799 -1.5329 -0.6162 -2.6882 -0.2285 -4.0438 -4.0617 0.7707 0.9503 -0.1696 -2.566 -1.3003 -3.2189 2.2477 1.8637 3.3307 3.1407 0.4117 5.4066 -1.4586 -0.8135 -0.6299 -3.8348 -5.0494 -4.705 -4.4953 -3.4407 -2.9748 -2.6061 -4.2537 1.7206 3.9778 0.7114 0.8318 3.4584 6.354 4.9332 5.6123 -2.6071 -3.9655 -1.172 0.5107 2.1104 1.631 0.1072 2.2891 -0.7164 -0.458 1.3445 -0.1056 1.79 0.4385 -1.847 -2.1066 -2.6376 3.5382 0.0303 2.6673 0.9134 2.2279 -3.9378 -0.0451 1.8818 2.0726 3.3771 1.396 1.7561 -0.6865 -0.1604 -2.7487 3.7817 4.1582 3.8478 3.7005 2.9188 -4.4031 -4.5216 -1.2165 -0.3494 -0.9258 0.7017 0.2649 0.2215 -0.9185 -0.635 0.1579 -0.172 -0.0637 0.7369 -0.0886 0.0121 -0.6066 -0.1349 0.3963 0.0269 0.1119 0.0012 0.1026 -0.1317 -0.3273 0.4717 -0.2685 0.1404 0.3165 0.3858 -1.2211 1.7952 0.6123 -1.6839 -0.4536 -0.8068 0.8719 0.0064 -1.1719 0.5288 0.0567 0.7776 0.1884 1.2624 -0.5104 -1.1574 -0.0672 0.8315 1.1592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000309900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.4371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18125980889120145320 10411042 1 17617661398520917714 10693767 8 17627208389560911183 10906281 52 18129119925591370916 10967382 1 17834677097940706395 1100329 8 18411981407311319464 11370993 70 18409725149295479957 12173636 292 18409444825660233197 12403259 226 18054507186166700507 12553582 1 17184193284164910691 12730499 353 18263925445999746237 12788726 201 17756139351904711808 13140716 1 18194126441374759835 13583140 156 17167580483929574321 138480 1 17545601150023700723 14223421 5 17692248955796977096 14466204 15 18338790114159977424 14790565 3 18338522919786333112 14955137 171 16613387853034431347 15042514 8 18191871343095003299 15196674 1 18267866262322546152 16752209 62 18410284843874414672 16945 1 18338796835377223641 19591789 44 18410577283997551449 20510252 161 18269276931725447721 20775438 99 16473703155895903055 21279426 13 18196939877240271342 21796203 349 16469283664127293090 23184049 29 17905888428871279354 2334 1 18411982494096404601 23366157 5 17753899315706055227 23402539 116 18342167891131530508 23558518 356 18117278275306363504 23559900 14 18270399516387380296 23566358 2 18270685242684901469 238 59 17539650683631512597 2748010 2 17261586795326745913 3084891 72 18413387635660267498 3091708 16 9267559742960079587 335352 9 18411419535574174044 3380486 145 17761224601572702291 350125 39 18409732854904710697 352729 6 18338804510415209777 484989 97 18191862543202873047 5104073 3 18268994370079865736 59755656 215 18408600379824892383 6138700 20 18267586793739303534 7226269 152 18202560653727964088 7364860 26 18122060893099408999 81228 2 17757547830368045497 8809292 202 18267588081743753728 9709674 26 18125722537413496276 9981440 41 18335701594365800555 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 7.35 4.58 0.72 5.27 2.69 0.01 -3.46 0.84 -2.26 -0.63 0.12 -0.07 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.36 11 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.08 18 0.27 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.56 24 0.28 3 -0.53 32 0.15 36 0.15 37 0.15 4 -0.36 40 0.45 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 5 1 2 15 17 23 rings 6 13 14 19 20 21 22 rings 6 5 6 7 9 11 12 rings 6 6 7 8 10 13 14 rings 6 7 9 10 15 16 17 rings 24 1 1 0 0 0 0 0 1 9