16760239 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 7 1 19 -1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 17 18 18 18 14 14 14 15 28 17 8 15 24 16 19 10 11 12 13 14 12 20 13 21 22 23 16 17 18 25 26 27 1 1 1 1 1 2 1 1 1 1 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 15 4 6 16 7 17 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 -5.3104 -4.9995 -5.1385 1.7469 4.3944 1.0171 3.7261 -0.3781 -3.1392 -1.2165 -0.9203 -2.597 -2.3009 -4.6152 2.0687 3.3748 4.499 5.784 4.0045 -0.8062 -0.3119 -3.2336 -2.7154 1.3001 6.385 5.5778 6.3448 2.5518 0.9124 -1.2037 -0.4596 -1.5951 -2.0823 0.6257 1.481 0.4277 0.0357 1.4524 -0.793 1.2565 -0.989 -0.1737 -0.2647 0.0746 -0.9075 -0.3921 2.5948 2.4079 -1.6012 2.0663 -1.9399 1.6015 0.0863 0.3136 -1.2295 -2.12 -0.4924 -0.8526 1.1859 -0.2704 0.2496 0.1093 0.2482 0.0722 -0.0017 -0.3668 0.4745 -0.4038 0.4374 -0.0418 -0.0148 0.0424 -0.0947 -0.6916 0.4112 -0.6837 0.8665 -0.7492 0.7619 0.1336 0.0855 -1.5009 -1.1177 -0.4017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBDAF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.5028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.408 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18113907039690769552 10912923 1 17775569766698034769 10968037 39 18260834799547631742 12236239 1 16988846081483958776 12403259 226 18263355898559644972 12403259 415 18187358818256495012 12616971 3 17847056692346645452 13081056 2 18409166619121868892 13167823 11 18272085006744357935 13288520 33 18411702058564953285 13533116 47 18413671318308171216 13675066 3 18040719194717281049 13955234 65 18342172306711494920 1420 363 18260272949142683483 14528608 73 18341612658991785892 15196674 1 18410572911710288031 15375358 24 18260829336459890643 15880784 105 18202284744717365963 15961568 22 17240767345598509636 17834072 33 18272650177174447407 17844677 252 18413112753458810897 200 152 18131348592156876771 20645477 70 18272091595830552678 21267235 1 18410865343127660142 221357 26 18411419480098476956 23402539 116 18409725149822734447 23557571 272 17531245011177695645 23559900 14 18335419105993091744 239999 70 18343586244357823550 2871803 45 18187643583283363338 29717793 49 17703792500490464756 351380 180 18410008823580152646 3545911 37 18335984250875306732 4214541 1 18338797818919823405 465052 167 18272938198351652718 5104073 3 18408886226429464449 5374978 207 18334852835966647328 542803 24 17313106341017648846 69090 78 18411416228386240583 7495541 125 17489299832457983706 77779 3 18411699885142923689 9709674 26 18334297616553360587 9971528 1 18113053857074784596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.49 12.98 1.87 0.76 1.16 0.61 -0.02 -1.49 0.95 -2.04 -0.11 0.29 -0.03 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 723.192 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 18 7 21 40 6 36 5 29 17 3 25 32 28 35 2 16 11 10 12 37 8 31 9 39 4 38 15 14 44 41 22 30 33 43 13 23 27 34 19 45 24 26 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 1.16 15 0.18 16 0.14 17 0.49 18 0.06 19 -0.37 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 28 0.45 3 -0.34 4 -0.53 5 -0.57 6 -0.6 7 0.24 8 0.1 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 8 9 10 11 12 13 rings 19 0 0 0 1 1 0 0 1 8