24804688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 7 9 11 20 11 12 21 12 7 8 17 10 13 9 11 14 15 16 12 18 19 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 13 3 1 8 6 9 11 14 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 -0.4002 3.9895 3.0383 -4.1478 -3.3764 0.5774 -0.6796 1.6566 1.3844 -1.8158 2.9395 -3.166 -0.9107 1.6992 1.6395 1.9236 0.6199 -1.7831 -1.738 4.8425 -5.0408 -1.6537 -0.4256 1.6046 0.8827 -0.7148 0.71 -0.0503 -0.2804 -1.3952 0.7075 0.4247 0.1905 -0.2557 -0.6576 -1.11 -2.313 1.3851 1.7597 0.6765 0.0187 0.568 -0.489 0.1961 -0.2155 -0.5521 0.8739 0.2654 0.3286 0.3838 -0.6157 -0.3434 0.0871 0.0807 1.3807 1.4143 -1.642 -0.3634 1.0277 -0.031 -1.4367 0.0032 -0.2954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A7D5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.6461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411702084102784788 10608611 8 18335417937561624605 11031198 65 17918279757227902742 11062470 55 17240202114631609889 11132069 177 18272080625909091530 11543360 7 14189287218265828736 12932764 1 16486966263738980065 13380535 76 18272368672212606726 13690532 89 18342176605931682942 13705890 14 12823297909727724348 14325111 11 18410855473160795745 14415576 193 18409732841640039844 14897335 6 18201714067970254950 15219456 202 18337115575056753915 15775835 57 18343863341955621079 170605 34 18408604764305882922 18175812 5 18186802482647148229 18186145 218 18130517352686659767 190213 19 17060339621529826629 20201158 50 18411137996294272939 20279233 1 18334018263865474475 20645477 70 18128532670249223471 21028194 46 18411420617921646080 23235685 24 18273491277794643362 23402539 116 18130495379855675548 23402655 69 18129369416189208717 23557571 272 17531247219365736181 81539 233 18335983086406510734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 222.35 6.69 1.44 0.76 1.64 0.33 0.01 -1.85 0.14 -0.42 -0.26 0.24 0.08 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 433.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 14 37 10 35 34 15 12 16 27 5 28 29 4 23 19 2 31 18 9 36 24 20 7 8 25 21 11 33 30 6 17 22 3 13 26 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.46 10 0.06 11 0.66 12 0.66 17 0.36 2 -0.65 20 0.5 21 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.9 7 0.5 8 0.33 9 0.23 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 11 anion 3 4 5 12 anion 5 1 6 7 8 9 rings 12 2 1 1 0 0 0 0 1 1