15051759 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 8 8 8 8 8 8 8 8 7 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 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 21 21 22 23 23 24 24 25 26 26 26 28 29 30 30 30 31 31 31 10 14 14 39 18 20 27 22 29 27 28 29 12 13 18 15 19 27 48 49 13 14 32 15 33 16 34 35 17 20 36 19 22 21 23 37 38 26 40 41 24 25 42 25 43 28 44 45 46 47 30 31 50 51 52 53 54 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 9 13 14 32 3 1 13 9 12 15 33 3 1 14 1 2 12 16 3 1 16 14 17 20 36 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 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 -1.0649 -1.9578 -4.5327 1.0901 2.6059 2.1602 3.0418 1.3028 -3.3413 -0.5596 1.825 -2.0688 -2.2907 -1.2364 -1.6429 0.1975 1.0397 -4.4693 0.6342 0.9306 -5.6751 2.1988 1.3978 2.9524 2.5533 -6.8868 1.7296 3.3422 2.0692 2.59 2.0649 -2.0589 -2.4208 -2.3764 -1.2837 0.0931 1.9164 0.3667 -1.5802 -5.8458 -5.4769 1.0844 3.8502 -7.107 -7.766 -6.7435 4.2451 1.4529 2.2708 3.6836 2.2801 0.9713 2.4587 2.3619 1.7674 1.574 -2.0515 2.694 -1.0532 4.0817 -1.306 -2.9936 -0.105 0.9777 4.7237 -0.3267 -0.6525 0.8879 0.2291 0.5135 -0.0146 -0.8337 0.2488 1.7166 0.0489 -0.7647 -0.2476 -1.2478 -0.9894 -0.7885 3.8527 -1.497 -2.2453 -2.4568 -3.7419 -1.1173 -1.6794 0.9353 -0.3686 -0.2579 1.419 2.1329 1.3364 0.6066 0.7669 -0.0415 -1.8295 -1.5101 -0.1483 -1.3455 -2.0766 4.4878 5.6294 -2.493 -1.6049 -3.7325 -3.8683 -4.6124 -0.5851 1.5802 0.0402 0.6654 1.4024 2.1585 -4.5385 1.3312 -0.4494 -1.6405 -0.0238 0.1789 -1.2571 0.5529 -2.2865 1.0497 -0.1037 -0.1087 -1.4286 1.6703 0.0651 0.1336 -2.4929 -0.9352 -2.2453 0.4002 1.0332 -3.3569 1.9226 3.3262 3.9416 0.9173 -1.5673 -2.6942 -3.1318 1.8226 2.0472 2.5119 2.4428 -0.8621 0.8683 -3.514 -0.7381 -0.3938 0.5245 1.3324 -3.0998 -0.9376 0.0763 3.2868 3.9403 3.9978 4.9547 3.3473 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABEF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.1398 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17775565352384771589 107951 10 17759237784367785280 11578080 2 17968919921203288661 11763715 3 18047192956147157154 11796584 16 18410864278635608847 12160290 23 17267490700184688433 12788726 201 17903659387920711457 13009979 54 17754728334625758058 13383661 66 17395069504046818107 133893 2 17766233851815644789 14022347 108 17985834726611899533 14068700 675 17679574546162141106 14955137 171 17703789266955272800 15475509 35 18113332021143374283 15664445 248 18272098162302765766 15878777 1 12300877681641279418 1813 80 17988659449113693748 19315092 285 17751345202425579186 20775530 9 17679560273869947371 21756936 100 12891640331491330354 23419403 2 17116122433869909796 23559900 14 17918003780262894959 239999 70 18270964660435814379 3380486 77 17622955293336174311 3411729 13 18127689542393965801 3493558 16 13311379225616650179 376196 1 17839176664441403345 394222 165 17840847874738860593 57527452 28 17967259684990117622 57527573 199 16892862306640185602 59444896 2 14856381998721967492 6086070 43 18267852910097606133 9841814 1 18412820279196890921 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.07 8.21 4.24 3.88 18.8 0.97 -2.55 4.89 -2.06 -5.19 6.12 -6.01 -0.97 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 53 35 13 10 41 64 57 31 33 66 8 25 7 46 22 28 49 16 45 17 63 24 38 59 60 34 32 42 48 68 20 15 4 61 54 12 14 52 58 65 50 5 29 44 37 18 21 19 9 40 69 55 30 51 67 23 6 39 27 47 11 1 43 56 36 26 62 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.26 10 -0.49 11 -0.8 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.57 19 0.1 2 -0.68 20 0.28 21 0.06 22 0.08 23 -0.15 24 -0.15 25 0.09 27 0.78 28 0.42 29 0.66 3 -0.57 30 0.06 32 0.1 33 0.1 39 0.4 4 -0.43 42 0.15 43 0.15 47 0.06 48 0.37 49 0.37 5 -0.23 6 -0.57 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 31 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 14 16 17 19 rings 6 17 19 22 23 24 25 rings 7 1 9 10 12 13 14 15 rings 31 4 0 4 0 0 0 0 1 2