9793868 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 7 7 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 8 11 22 9 24 25 10 11 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 23 26 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2.2846 -4.8375 2.9164 -0.5403 -1.3198 0.8763 -2.7359 1.7399 -3.4998 2.1217 2.9943 -0.4895 -1.0848 -0.8014 -1.3717 0.8163 1.3615 -3.2747 -2.6789 -3.583 -2.9655 2.1944 1.8821 -4.7705 -5.3154 3.5407 -0.1312 -0.9533 -1.2271 1.5546 0.4168 1.7266 0.3056 0.5026 -0.8525 -0.1613 -1.1808 1.3745 2.497 -0.5372 0.5924 1.9929 2.5693 1.2464 0.1574 -0.6973 -1.7951 0.1089 0.0507 -1.1276 -1.7603 -1.868 -1.0868 0.1853 0.7386 0.3494 -0.3177 -0.2106 0.2533 -0.0316 -0.3864 1.0794 -0.5728 1.4307 0.2122 -0.1687 -1.3991 -1.2733 0.2974 0.0837 1.3393 -1.4674 -0.2246 -2.0656 2.1111 1.1873 -0.2136 -1.203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095714C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.9263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 9727632825787118571 12897270 3 15285648667997979688 14251710 61 18411705387349535703 14252887 29 18272653467135246458 14390081 3 8214140759364674341 177051 138 18273215305029709055 18186145 218 12829490307601924325 20361792 2 18335699429596807333 20645477 70 18337386153917582767 20767249 442 9223229641709595255 20871998 22 18343021064667580908 21501925 9 18343012315877227785 22485316 2 18410007741327476381 230 275 9295292737558470348 23590187 173 9006790760945171663 449060 23 18339649923303883842 94968 8 18333734640909256683 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 211.43 7.13 1.56 0.91 7.73 0.37 -0.04 -4.33 -0.16 -0.26 0.02 -0.56 -0.09 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 414.431 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 61 45 56 3 62 65 6 58 14 27 51 37 23 12 21 5 41 22 4 17 24 59 31 52 20 54 38 13 8 48 43 60 28 49 26 10 11 19 32 42 40 9 2 29 57 25 55 18 46 30 33 16 53 39 47 36 15 44 50 63 64 34 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 0.03 10 0.08 11 0.04 2 -0.99 22 0.27 23 0.15 24 0.36 25 0.36 26 0.15 3 -0.57 6 0.18 8 -0.33 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 cation 1 2 donor 3 1 3 11 cation 4 4 5 6 7 hydrophobe 5 1 3 8 10 11 rings 11 0 0 0 0 0 0 0 1 2