3092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 15 15 16 6 6 7 7 11 13 16 22 23 10 11 15 12 16 14 13 17 14 18 19 20 21 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 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 -2.2843 0.4345 -1.7031 3.165 3.7624 -0.4965 2.8787 -2.3112 -1.1722 -0.8297 -0.1725 0.5125 1.5123 1.1698 -2.6151 -1.8508 0.7554 1.9523 -2.8896 -2.8748 -3.2941 -1.9632 -3.0173 -2.5117 3.5409 3.0412 -2.0235 0.0889 2.7015 -0.8019 -2.5171 0.3434 -1.0087 1.3163 -1.388 -0.4154 0.9368 0.745 -2.0477 -2.4485 1.6921 1.2799 1.3021 -0.1135 -2.1537 -3.2439 -1.1065 0.0194 0.0008 -0.0047 0.0151 0.0068 0.0027 1.1865 -0.016 -0.024 -0.0017 -0.0178 -0.0036 0.0045 -0.0228 -0.0388 -0.0246 0.0157 0.8931 -0.9297 -0.0414 2.0681 1.2351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C1400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17257371838912920412 10967382 1 18410855421515810068 11680986 33 18267859674074881305 12138202 78 17905879632714895303 12553582 1 18267027347951934798 12759256 9 17907295812081282930 13140716 1 18410575123391683520 13380535 76 17472137280550576281 14790565 3 17254858875577658029 14817 1 15839341858773783659 15042514 8 18265336114173571843 16945 1 18338797797560732654 193761 8 18266740379717054421 19868273 325 18410009970125495646 20510252 161 18126843785812845784 20645476 183 17612059004530117190 20645477 70 17472119048757945927 20871998 184 18343308037086470535 21041028 32 18193009316207162403 21524375 3 17762896563341891944 2334 1 18266460004008884716 23388829 49 17839452628916478758 23402539 116 18198890432031519973 23419403 2 17179344283515490116 23557571 272 18343030986516619782 23559900 14 17840021846372780734 23598291 2 17482846949202426351 241688 4 18411133679567141739 257057 1 18340193206533731982 2748010 2 18268704077176424028 3071541 236 18117825625643030314 3071541 250 18121796185627386982 352729 6 17978511936025890548 43471831 8 17615126581662377459 54173680 148 18409451353736203146 7364860 26 17834957851078074692 81228 2 18410003308588820360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 284.98 4.18 3.77 0.71 2.5 2.79 0.02 -2.88 0.04 -1.09 0.04 -0.37 -0.32 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 608.423 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.09 11 0.13 12 -0.15 13 0.13 14 -0.15 15 0.14 16 0.54 17 0.15 18 0.15 2 -0.52 22 0.37 23 0.37 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.8 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 donor 6 9 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 2