5747670 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 8 7 7 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 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 13 3 10 4 5 23 12 6 8 14 7 9 15 7 10 16 17 18 9 19 20 21 22 11 12 24 13 25 26 27 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 2 6 8 14 1 1 5 2 9 7 15 2 1 6 4 10 7 16 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 -1.1805 1.9162 -2.5614 1.4498 2.5346 0.6078 1.3201 2.7782 3.5093 -0.8712 -1.9979 -3.0278 -4.4773 0.9252 3.0035 0.6888 1.6172 0.6878 2.6446 3.3459 4.4614 3.7147 2.6274 -2.0705 -4.7034 -4.8911 -4.9932 -0.9524 -0.9906 -1.0496 0.4064 -0.8566 0.5627 -0.3947 1.1551 0.3028 0.2775 1.0129 0.136 0.3905 0.6362 -1.7644 1.5908 0.1195 -1.2475 2.1886 1.1686 -0.054 0.867 -1.1868 2.027 1.4018 0.288 -0.3171 -0.284 -0.7922 -0.4044 -0.9094 0.5371 0.3754 1.3521 -0.7409 0.3044 0.1822 0.3801 -0.002 0.0016 -1.8402 0.9232 0.7536 2.2724 1.6271 -0.406 -1.679 -0.1048 1.2197 -1.4967 0.7441 0.355 -1.007 0.6588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057B3D600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.3004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 16225764134129696396 11031198 65 16226052175578672218 11062470 55 17703789219309354721 12932764 1 17167855361862495527 13581323 91 18343577430420072899 14144814 61 18343024371924196321 14325111 11 18411983542231896625 15775835 57 18113620100988176389 16945 1 17703796937397162760 18186145 218 17603303752050875743 190213 19 18186803573811570857 19422 9 18334016094648481795 20201158 50 17060621092190523023 20279233 1 16845291648422317399 20523700 14 18131070454417293039 20645477 70 18187078408700698843 21119208 17 18409171004183017604 21730867 7 16805602568662490368 23402539 116 18340758303975907244 23402655 69 18113897143759312261 23559900 14 18060699494685350490 3248919 1 18343022177053314193 4047638 21 18408045125830301544 474 4 17678183895707054428 57812782 119 11963386362291667369 7364860 26 18341612573488195498 77492 1 18261109673090939129 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 251.7 6.6 1.11 0.96 4.64 0.03 -0.06 0.62 0.1 -0.38 0.07 -0.34 -0.08 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 545.553 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.02 10 -0.04 11 -0.15 12 0.11 13 0.18 2 -0.9 23 0.36 24 0.15 3 -0.41 4 0.27 5 0.27 6 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 1 2 donor 1 3 acceptor 5 1 3 10 11 12 rings 7 2 4 5 6 7 8 9 rings 13 3 3 0 0 0 0 0 1 1