66024 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 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 15 5 6 12 4 13 14 7 8 16 17 18 19 20 21 9 22 10 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 24 25 26 -1.5807 -2.9781 -0.6965 0.7505 -3.3502 -3.8743 1.3321 1.4826 2.6729 2.8232 3.4183 -3.1309 -0.893 -0.8354 -1.3513 -4.4375 -3.0372 -2.9256 -3.6198 -4.9257 -3.7811 0.7606 1.0284 3.1361 3.4038 4.4621 -0.3074 -0.2717 0.0663 0.0402 1.1301 -0.7163 1.1867 -1.1296 1.1628 -1.1537 -0.0073 -0.9776 1.0796 -0.6041 -1.2481 1.2165 1.8995 1.367 -1.7299 -0.7237 -0.0468 2.1031 -2.0283 2.0551 -2.0649 -0.0262 0.3167 -0.1124 -0.7763 -0.3611 -0.5871 1.0391 0.1621 -0.5077 0.5463 -0.1234 0.4036 -0.9389 -1.1431 -1.6348 0.6376 -0.6993 0.1281 -1.5676 1.3682 0.7319 1.9017 0.28 -0.9155 0.9572 -0.2339 0.703 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000101E800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.1264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18060416898184086110 10608611 8 18409724058590233413 10980938 120 18202278126162050772 124424 183 18335692798204056565 12932764 1 18272091621199345423 13296908 3 18333732407694950847 14144814 61 18060139825427462993 14252887 29 18272654511377067978 14325111 11 18412260649036911309 15219456 202 18409726253159973805 15653759 3 18187367618950075537 15775835 57 17418093264535527912 17844478 74 18334574633412157253 18186145 218 17846503633729273807 20201158 50 18410290281139610795 20279233 1 18333730208851140839 20281407 28 17821731598058570198 20645477 70 18200022941809070535 20715346 28 18335420166702022109 20871998 22 17772477785704231270 22485316 2 17167857556379774275 3248919 1 17748545961252101871 57812782 119 18334573551401885507 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 7 1.29 0.89 4.16 0.12 -0.05 -0.26 -1.43 -0.42 0 0.38 -0.03 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 441.449 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 3 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.9 10 -0.15 11 -0.15 15 0.36 2 0.27 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.41 4 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 3 2 5 6 hydrophobe 6 4 7 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 1