56128 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 53 53 53 53 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 13 14 15 16 17 13 14 15 16 8 10 12 25 12 9 12 18 11 19 20 13 14 21 22 23 16 15 17 17 24 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 8 5 9 12 18 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 0.3919 -0.3281 -3.9551 -3.2492 0.9289 3.0878 3.2063 1.8154 2.5268 -0.4026 3.3182 2.7776 -0.9307 -1.2202 -2.5747 -2.2851 -3.1072 1.2565 3.2793 1.9318 3.8187 2.6694 4.0938 -4.1638 3.6998 -2.8133 3.1425 2.5859 -3.236 0.2852 -1.3286 -1.317 0.3202 1.6739 0.1058 1.9871 -0.8438 -1.1816 1.2118 1.0295 -1.3637 -0.2582 0.1987 1.6 2.5104 2.9554 2.0401 1.239 -0.4004 -2.0934 -0.6576 -0.2564 0.4882 0.1071 -0.6413 1.5902 -0.6813 0.4661 0.5032 -0.3649 -0.7618 0.3614 -0.3052 -0.147 0.1323 -0.0258 0.1929 1.4056 1.3036 0.8387 -0.6562 -1.6409 -0.9501 0.4113 1.5379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000DB4000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411422851188764399 10967382 1 17546727513844845293 11132069 177 18198898128555184241 12173636 292 18341891939271960813 12251169 10 18264485096478943128 12553582 1 18264204699691790002 12633257 1 18264483984066426923 12788726 201 18265330801700031483 13140716 1 18411131420430213672 13380535 76 18197774410813377327 14178342 30 18267008647585090192 14223421 5 18268428116916602907 14787075 74 17538002854444833091 14790565 3 18123488089141865804 16945 1 18266173920505924295 17804303 29 18339365141308012838 19591789 44 17329998404606875503 20510252 161 18200601431106720515 20559304 39 18048599510243511501 21501502 16 18409727382757406592 21524375 3 18057318384650331653 23184049 29 18409161142811726202 2334 1 18339076102666936677 23388829 49 17980195610793636319 23402539 116 18198608961772133445 23419403 2 14972287987405050271 23463225 33 18408601448416868620 23558518 356 18334580178352040899 23559900 14 18271810056482138630 23598294 1 18339358668581106427 2748010 2 18412541041560531229 335352 9 18195811756212863900 352729 6 18341611478134092751 5104073 3 18411131459591458608 58807428 26 18122060893405403611 7097593 13 18116700825411768386 7364860 26 17695065501092430991 81228 2 18338219570783146969 9709674 26 18343022160021729559 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.99 6.47 4.53 0.95 0.65 0.25 -0.13 -0.58 -1.04 -3.05 0.3 0.47 0.13 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 699.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 2 6 15 1 7 10 13 11 9 14 5 3 16 12 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.08 10 0.08 12 0.66 13 0.08 14 0.08 15 0.08 16 0.08 17 -0.15 2 -0.08 24 0.15 25 0.5 3 -0.08 4 -0.08 5 -0.36 6 -0.65 7 -0.57 8 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 11 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 12 anion 6 10 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 1