11099 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 4 22 12 25 5 20 21 5 6 13 7 14 8 9 15 16 17 10 18 11 19 12 23 12 24 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 4 1 5 6 13 3 1 5 3 4 7 14 3 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 -1.7959 3.9979 -3.8355 -1.5322 -2.4213 -0.0485 -2.215 0.7454 0.4805 2.1128 1.8477 2.664 -1.7856 -2.2333 -1.199 -2.3852 -2.9028 0.3278 -0.1373 -3.9947 -4.0657 -2.085 2.7377 2.2717 4.4073 -1.8622 0.3335 0.1198 -0.5047 0.4485 -0.2794 1.9179 -0.005 -0.3539 0.2018 -0.1471 0.1307 -0.4135 0.3251 2.2489 2.0893 2.5634 0.0534 -0.5793 -0.8638 0.2319 -1.8838 0.4177 -0.2057 0.5131 -0.0742 0.2992 0.1713 -0.4395 0.3904 -0.2413 0.0176 -1.3407 1.0352 -1.1577 1.2181 0.1216 -1.5033 1.4628 0.2553 -1.0514 0.5758 -2.3415 1.899 0.3861 -0.8157 0.8537 -2.0202 2.2168 -0.5647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B5B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.2634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 15864074264891846996 11031198 65 16343707629280420981 11471102 22 15357701859694481216 12138202 97 17774995782688865055 124424 183 17704067365976593754 12716758 59 18271254832473379535 12932764 1 17703781513953454926 13581323 91 18409728465126101427 13839132 238 18129101113143926157 15219456 202 17632302224429681700 15775835 57 18261675865919099617 16945 1 18410018740416864293 17844478 74 17489596662201181849 18186145 218 17488194702997179517 200 152 16950560025985461107 20201158 50 16773801385051452310 21293036 1 15482669087200817780 22802520 49 17272306638476285173 23402539 116 18271515451542412877 25 1 16343427210976265925 2748010 2 14978246254048783410 276578 36 18338527326485588883 305870 269 18191868920558952595 528886 8 15267339613151621726 77492 1 17822293500235111183 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 5.4 1.21 1.15 0.03 0.09 -0.09 1 0.67 -1.06 0 0.58 -0.02 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 471.392 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 8 7 5 11 3 6 9 12 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 -0.15 11 -0.15 12 0.08 18 0.15 19 0.15 2 -0.53 20 0.36 21 0.36 22 0.4 23 0.15 24 0.15 25 0.45 3 -0.99 4 0.42 5 0.27 6 -0.14 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 1 3 donor 6 6 8 9 10 11 12 rings 12 2 0 2 0 0 0 0 1 2