6714002 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 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 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 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 25 25 26 26 27 27 28 28 31 32 32 32 33 33 33 34 34 34 35 35 35 13 30 16 57 23 27 31 30 32 29 30 31 10 13 14 20 11 15 36 12 19 37 16 17 38 18 23 16 39 40 18 41 42 43 22 24 25 44 45 21 46 47 48 49 50 22 51 52 26 27 53 54 55 28 56 29 58 59 60 29 61 33 34 62 63 35 64 65 66 67 68 69 70 71 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 14 20 1 1 10 9 15 11 36 2 1 11 10 12 19 37 1 1 12 11 17 16 38 2 1 13 1 9 18 23 1 1 16 2 14 12 43 2 1 17 12 22 24 25 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 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -1.7394 1.5913 -3.5425 -4.5698 -2.8303 7.0286 -3.5619 -4.2912 -0.2693 0.7999 2.2343 2.5582 -1.5481 0.0282 0.2608 1.4694 4.0571 -1.2684 3.2315 -0.3107 4.6793 4.9515 -2.8243 4.3906 4.3611 5.8996 -3.1699 5.3024 6.1495 -2.79 -5.0114 -3.8828 -6.522 -3.7886 -7.0726 0.7713 2.3213 2.4633 -0.6671 -0.1126 0.5223 0.6549 1.6201 -1.738 -1.5701 3.0837 3.0428 -0.9585 0.6701 -0.6933 5.339 4.8882 5.4759 3.981 4.0148 3.786 0.9274 6.5079 -2.7688 -2.7408 5.4741 -3.7818 -4.8509 -6.879 -6.8721 -2.8182 -3.8698 -4.5804 -8.1668 -6.7364 -6.7404 -1.3013 2.6185 -0.2561 1.2754 -2.6329 -0.2805 -2.4689 2.9934 0.1683 -0.9418 -0.4047 0.4451 -0.7132 0.9769 -1.8486 1.532 0.9456 -1.8247 -1.5659 1.1004 -1.0918 -0.2813 0.0279 1.9779 1.6267 -0.6708 1.1346 1.243 0.0705 -2.1667 2.253 -3.5595 2.2736 -3.9783 3.3241 -1.542 0.226 -0.254 1.8167 0.3467 -1.4689 -2.8672 1.9464 -1.6386 -2.8274 -2.2989 -2.0917 1.9652 1.4934 0.5931 -1.9661 -0.4904 2.1129 2.9696 1.6809 2.5146 3.2855 -1.5517 0.9037 2.0689 1.7855 -4.4385 -3.0808 1.2849 2.4819 -4.4423 -3.107 -4.6883 3.3136 4.3265 3.1393 0.2361 -0.6587 -2.2679 -0.2185 1.6228 2.6895 -0.5569 1.2964 -1.0783 -1.184 -1.2986 -0.0194 -1.0473 0.2004 -2.2872 0.2483 0.0006 -2.0844 -1.4626 -2.3211 -1.4507 -0.2096 -1.3104 -1.1 1.3272 0.657 -0.3368 2.1951 1.91 0.3434 0.641 1.9101 0.6519 3.3618 1.6005 -0.2593 -2.189 0.8295 0.2913 1.0871 -3.2814 -2.208 1.2514 -3.0566 -1.7687 -0.6583 -2.4059 -2.1455 -2.5951 -3.213 -1.511 -2.3428 -1.1987 -0.8796 -2.0837 1.5806 -0.4147 0.481 0.6539 -0.71 3.1175 1.2637 1.7248 0.959 -0.3645 3.5668 4.0201 3.6163 1.5875 1.3152 2.6274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0066729200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.65 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18259992582921858051 10319926 262 18335991921011787683 10673678 19 17059496214981828029 11443803 9 18059277783480648669 11796584 16 17386266745967699098 12403259 118 18343014540812556308 12422481 6 18411136901157130316 12633257 1 18113893862430723876 13540713 5 17460622417796209991 13692114 37 18337404781771481251 13726171 33 18043553774776246468 13782708 43 15502371206031536816 14020679 6 18334300846679880321 14556957 393 12679457612575623267 14747282 305 17313658236079309267 14950920 106 18115019822556474136 15799311 1 17385439917191544474 15840311 113 17345755166637867637 19301679 30 18046361974644776235 19438510 23 18059573534422060947 20511986 3 16415181383166077198 20715895 44 17632009767628095200 21033648 29 18131632292106040462 21792965 215 17416401185952374931 22122407 14 17417819400283057697 23559900 14 18339648845974397366 244849 19 17985014555874278655 2838139 119 17417243218037193637 3383291 50 18341887528905465799 4073 2 18411420622575400562 460360 51 17989215858338259964 484985 159 17604142727322235019 5104073 3 18188484791689328576 563151 248 17749122088550238483 57527293 21 17894633677625684308 6009941 240 18411978053274411392 9981440 41 18131068230157223911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.33 15.71 3.81 2.71 1.05 1.4 -1.09 -8.24 -11.75 -8.28 -2.76 0.19 1.85 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1433.659 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 10 7 6 3 4 5 8 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.43 13 0.34 16 0.28 17 0.28 2 -0.68 21 0.14 22 -0.28 23 0.45 25 -0.29 26 -0.14 27 0.34 28 -0.14 29 0.54 3 -0.57 30 0.87 31 0.66 32 0.28 33 0.06 4 -0.43 5 -0.43 56 0.15 57 0.4 58 0.15 6 -0.57 61 0.15 7 -0.57 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 6 acceptor 1 8 acceptor 5 9 10 13 15 18 rings 6 11 12 17 19 21 22 rings 6 17 22 25 26 28 29 rings 6 9 10 11 12 14 16 rings 35 7 7 0 0 0 0 0 1 6