10789040 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 11 14 14 38 19 26 20 42 19 21 22 43 30 31 30 12 13 19 16 18 13 14 32 16 33 15 17 20 21 34 35 18 22 23 36 37 39 24 25 40 25 41 30 27 28 29 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 13 14 32 1 1 13 10 16 12 33 2 1 14 1 12 2 15 2 1 15 14 20 17 21 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -0.3587 -2.2232 -1.8841 0.8284 -3.5417 -2.1318 1.1367 4.3329 4.9225 -1.6232 0.4526 -2.1071 -1.5723 -1.3024 -0.4915 -0.2316 0.7575 1.185 -2.4553 -0.0099 -1.4078 1.4845 2.3026 2.601 3.0068 -2.6374 -3.9834 -1.8357 -2.8315 4.1703 5.4477 -3.1782 -2.2489 -0.3875 0.358 0.5667 -0.8259 -2.6238 -1.4611 2.6251 3.1549 0.2721 1.7571 -4.7112 -4.4624 -3.8559 -2.3501 -1.6537 -0.85 -1.894 -3.1588 -3.586 5.4413 6.3838 5.3574 -2.7697 -3.3311 2.1471 -3.9298 1.5223 -1.8472 -0.5458 2.2713 1.0138 0.243 -1.6873 -1.1116 -0.4325 -2.2683 -1.9538 -0.8501 -1.1214 -1.0149 1.3219 -3.2567 -1.2537 -0.4613 -0.2294 0.3092 0.428 3.3148 2.8735 4.0875 4.1578 1.234 3.1407 -1.2075 -0.0632 -1.4455 0.0257 -3.0614 -3.9272 -3.1678 -0.1543 -0.1431 0.803 -4.2954 -0.0222 2.5468 3.7036 2.0482 5.0008 3.4677 4.3628 4.2442 5.1705 3.7757 3.9108 2.5786 3.6235 -1.4257 -0.156 0.1608 0.6303 -1.3015 2.6283 2.8617 0.4365 -1.3992 -0.9985 -1.8024 -1.0422 -2.2566 -0.4494 0.8602 -2.7922 0.542 -0.8014 -0.767 1.5406 1.8356 1.5452 -1.114 1.2207 -0.1062 0.5054 1.0784 1.5505 -0.7541 -0.4407 0.211 -0.9185 -3.0144 -3.6995 -3.0858 2.4511 1.8316 0.7138 1.7653 -2.1495 2.0158 -0.0779 3.3967 0.3314 1.6114 1.7888 1.8666 2.436 1.158 -1.3156 -0.4898 -1.4461 0.9866 0.2795 -0.7665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4A0B000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.0824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18411412891866733551 10291535 26 18122617512688235272 11578080 2 17469377669916702846 11640471 11 18041825238763720804 12156800 1 17539180264173992441 12293681 160 17974823341146105351 12633257 1 12973885840809456860 12788726 201 18192698149794759379 13583140 156 17251747859161502845 13965767 371 17824538565514235868 14142880 1 17314494006243708934 14251757 17 15769190805061119344 14713325 29 18270690864918560454 14787075 74 18335409206430779591 15664445 248 16906037634359036391 15848702 68 17256240445880628133 17921350 177 16247171264276744204 19930381 70 16251929538521768756 20600515 1 17755036515756633287 20739085 24 17401185795236863994 20764821 26 15601160539118498436 21756936 100 18335423465553910028 21860390 5 17186995398280930197 229495 10 17845953848130833007 23419403 2 17337363680719141727 238 59 17768262214688238609 35225 105 18262221283947659909 531348 171 18059295470166523516 6086070 43 17253414714224933573 6786 2 18196390142527101663 7288768 16 18260832583228865048 9981440 41 18340474625976359898 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.18 6.9 5.26 2.39 6.31 2.06 0.17 10.48 -0.47 -2.26 1.44 -0.58 -1.13 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 2 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.26 10 -0.36 11 -0.49 12 -0.05 13 -0.05 14 0.65 15 0.2 16 0.46 17 -0.14 18 0.1 19 0.78 2 -0.68 20 0.28 21 0.45 22 0.08 23 -0.15 24 -0.15 25 0.09 26 0.28 3 -0.43 30 0.63 31 0.28 32 0.1 33 0.1 38 0.4 39 0.06 4 -0.68 40 0.15 41 0.15 42 0.4 43 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.43 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 4 26 27 28 29 hydrophobe 6 1 11 14 15 17 18 rings 6 17 18 22 23 24 25 rings 7 1 10 11 12 13 14 16 rings 31 4 4 0 0 0 0 0 1 3