5491906 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 48 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 19 20 20 20 21 21 22 23 24 24 25 25 25 10 19 8 38 18 22 45 24 25 9 15 20 8 10 11 12 9 13 14 26 18 27 15 28 29 16 19 17 30 31 16 32 33 34 35 21 18 36 37 22 24 39 40 23 41 23 42 43 44 46 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 8 10 11 12 1 1 8 2 7 9 13 1 1 9 6 8 14 26 1 1 10 1 18 7 27 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 44 45 46 47 48 -2.6386 0.7363 -3.9538 -3.9434 5.8138 2.2927 -0.5243 0.1398 1.274 -1.8709 0.5089 -1.0181 -0.8839 0.7151 1.7906 -0.445 -2.0015 -2.723 -2.1893 3.5243 -1.0577 -2.8013 -2.2167 4.6094 6.8627 1.7671 -1.743 0.7727 0.088 -0.3857 -1.3223 0.3599 1.5036 1.6169 2.506 -1.6332 -2.7253 0.1146 3.3893 3.8775 -0.6591 -2.677 4.7853 4.357 -4.1907 7.075 6.6048 7.7614 -0.0616 2.6655 1.9123 -2.602 -0.6877 0.3889 0.6564 1.5009 0.6117 1.1315 0.3379 -0.6232 2.0211 -0.7034 -0.3009 -1.3222 2.7978 1.9244 -1.0094 -0.2192 -2.5217 -2.196 -2.9616 -0.1239 -0.6154 1.1983 1.7526 1.262 -0.3364 2.6948 1.2066 -0.4472 -1.4498 -1.3643 -0.2559 3.6909 3.1295 3.039 -1.2694 0.2992 -3.1176 -3.8999 0.9236 -0.6903 -1.9356 0.4261 -1.184 -1.0537 -1.5059 -0.075 -0.2031 -0.8904 0.0117 0.0752 -0.5776 0.52 1.1342 -1.1466 -1.6841 0.0038 1.5448 1.7845 -1.1174 1.0491 0.8505 -0.1509 -0.6159 0.5667 1.4115 -0.2841 0.7354 -0.4923 -0.9441 1.9213 -2.0404 -2.2152 -2.4417 2.2528 2.1313 2.7916 1.9201 -0.9113 -1.9432 0.337 1.6036 -0.7213 0.8515 1.4672 2.2282 1.0373 -0.7667 -1.3925 -1.5549 -1.2041 -1.8428 -0.5018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053CCC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.1501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.971 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13624689016386800898 104564 63 18334008428422184339 107951 10 18268150859714088263 10863032 1 18270391694460331666 10948715 1 18122346770296480225 1100329 8 18411138039350038809 11315181 36 18408606955720126014 11578080 2 16341489901521546440 12293681 4 17917716755819621137 12788726 201 18408315601317075019 12954195 1 18412539899500325927 13134695 92 17839179954760274359 13140716 1 18201440328424985753 13994607 96 13840268082899603366 14251740 79 18260266365053193034 14713325 29 18131357375312353442 14790565 3 17977665303752379984 16752209 62 18187910820501698619 16945 1 17970600035410587185 1813 80 17059233573573996364 20775438 99 16682013372808687575 23402539 116 18411134719392351812 23419403 2 17833797802229562805 23557571 272 18341899597409736846 23559900 14 18411693297549347632 2748010 2 17176570318963911859 3178227 256 18264786393611225993 394222 165 17391905955900684121 4921388 177 18337119986178006094 57527585 103 17096961060002280218 5845 1 15525743155567533241 59755656 520 18263926544524462748 70251023 43 17912342519171799567 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.16 8.23 3.05 1.51 18.51 0.32 -0.11 2.53 2.92 -4.13 -0.83 -0.18 0.08 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1072.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 0.34 12 -0.14 14 0.14 15 0.27 16 -0.14 17 0.06 18 0.45 19 0.08 2 -0.68 20 0.27 21 -0.15 22 0.08 23 -0.15 24 0.28 25 0.28 3 -0.57 38 0.4 4 -0.53 41 0.15 42 0.15 45 0.45 5 -0.56 6 -0.81 7 0.14 8 0.28 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 5 1 7 10 12 19 rings 6 12 16 19 21 22 23 rings 6 6 7 8 9 11 15 rings 6 7 8 10 13 17 18 rings 6 7 8 9 12 14 16 rings 25 4 4 0 0 0 0 0 1 9