25033552 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 8 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 4 -1 6 1 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 23 23 24 24 25 11 12 20 36 22 6 6 15 8 9 10 11 13 12 14 15 18 16 17 19 26 21 27 23 20 28 22 29 24 30 20 31 22 32 25 33 25 34 35 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 -1.5268 -5.547 2.3826 0.1467 1.9394 1.1628 0.1014 -1.3793 0.6803 0.9429 -2.117 -0.1459 -2.0792 2.1359 1.4445 -3.512 0.4071 1.2372 -3.4735 -4.1901 2.7064 1.8755 2.2405 2.0331 2.5346 -1.5581 2.7941 -4.0617 -0.1989 0.8544 -3.9921 3.7816 2.6389 2.2621 3.1542 -5.8766 2.1892 -0.314 4.8075 -2.1365 -0.8697 -1.6661 -0.1406 -0.2127 1.0878 -1.3284 0.9578 2.2919 -1.428 1.2763 -2.0499 0.9301 3.5098 -1.7316 -1.4615 -0.2821 2.4838 3.6947 -3.1743 -2.856 -3.5773 -2.3722 0.4252 1.8582 4.3991 -1.1824 -2.4142 2.6074 -3.7471 -3.17 -4.4527 0.5933 -0.0088 -0.0189 -0.025 -2.4489 -2.4631 -1.8867 0.3533 0.259 0.2601 0.5386 0.0824 0.0742 0.341 0.3381 -0.5449 -0.0113 -0.019 1.8412 0.2479 0.0715 0.2468 0.0607 -0.3255 2.0603 0.9771 0.478 0.4739 -0.149 -0.1559 2.6983 0.3139 0.3059 -1.1595 3.0745 1.1479 -0.1391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017DFB5000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0667 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.885 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18192988215033343867 107951 10 17829338234828307260 1100329 8 18263916816940658234 11578080 2 17024854971334891614 12363563 72 18194397797735652971 12553582 1 18051140194216502827 12788726 201 17543937618789704030 13140716 1 18193554703997664673 133893 2 18339658779822185673 138480 1 18337104571039247073 14022347 108 17763768498054513195 14787075 74 18115314376030906410 14790565 3 17975980079045142753 15042514 8 16822778344531777880 15324884 4 16980651211117264282 15906896 17 17259341596856370830 15927050 60 17904481058704576474 16945 1 18335686282781081017 19591789 44 17976538634766134577 20567600 347 18119251911362715095 20600515 1 17908690744555233081 20602899 9 15908300110111534812 20905425 154 18267584607310578476 21133665 82 18268158737666122436 21421861 104 18410017624232049337 21524375 3 18053382390182809353 22149856 69 15313799082380738440 23184049 29 18120368757309433097 23366157 5 18260551121495525137 23419403 2 17316162949199827750 23557571 272 17336461939635080278 23558518 356 17330542658541439440 23559900 14 18409440371984602579 23598288 3 17252607680746855963 2748010 2 18122330294912916969 298252 57 17698447963467278056 3091708 16 9791617775346972473 394222 165 18341049743445439787 6138700 20 18410298021588511060 6669772 16 18196378241599901812 7364860 26 18410572903030689395 81228 2 17480585940936238049 9841814 1 18337677412782392611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.16 5.77 5.39 1.49 7.33 7.23 0.79 -5 -0.62 -4.08 -0.51 -1.45 -1.34 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.16 10 0.03 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.13 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.14 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.52 5 -0.52 6 0.91 7 -0.06 8 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 1 7 8 9 11 12 rings 6 10 15 18 23 24 25 rings 6 8 11 13 16 19 20 rings 6 9 12 14 17 21 22 rings 25 0 0 0 0 0 0 0 1 3