54645137 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 8 8 8 8 8 7 7 7 7 7 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 34 34 34 35 35 35 12 14 17 50 19 30 34 33 35 11 19 47 9 18 20 19 22 52 10 21 13 14 36 15 16 37 15 38 39 17 40 41 42 18 43 44 45 46 48 49 21 51 23 24 25 26 27 28 53 29 54 31 55 32 56 30 57 30 58 33 59 33 60 61 62 63 64 65 66 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 6 13 14 36 1 1 12 1 15 16 37 1 1 14 1 17 11 40 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 56 57 58 59 60 61 62 63 64 65 66 -0.178 -0.8572 4.0284 10.3264 -8.9499 2.5817 -3.3451 4.8274 -3.9368 -4.9928 1.3652 -0.563 1.0899 0.1588 0.5956 -0.9772 0.3976 -2.1048 3.8462 -4.0038 -5.048 6.2249 -6.0456 7.0601 6.7681 -5.7356 -7.3315 8.4383 8.1463 8.9814 -6.7113 -8.3073 -7.9972 10.8142 -8.5652 1.5224 -1.4118 1.9835 0.3188 -0.7115 0.2886 1.4286 -1.2787 -0.126 0.9196 0.9658 2.5196 -1.8415 -2.4187 -0.6814 -3.6806 4.5065 6.6497 6.1864 -4.74 -7.5969 9.0839 8.5026 -6.4025 -9.3076 11.9027 10.4364 10.6095 -9.4444 -7.7853 -8.2802 0.9045 -1.661 -1.1741 -0.7313 -2.7956 0.0211 2.359 0.0961 3.0001 2.2789 -0.3534 1.7816 0.6223 -0.4077 1.9707 3.1089 -1.2926 2.9215 -0.427 1.2124 1.1806 -0.1145 0.162 0.4952 -0.9314 -1.1477 0.4776 0.2878 -1.1388 -0.5292 -2.1418 -0.5165 -1.8261 -1.5781 -4.1134 -1.3518 1.337 0.7695 0.1947 -0.7978 2.6047 2.4776 3.8128 3.5546 -2.2132 -0.7687 0.6966 2.2396 3.8803 -2.2257 0.5605 0.7021 1.1342 -1.4365 -1.4281 1.4923 0.7654 -1.7846 -3.1382 -0.2647 -1.6273 -2.6009 -1.158 -4.7551 -4.515 -4.1541 -0.6618 -1.9588 1.4176 -0.1666 0.272 0.0679 -0.5876 -0.3876 0.4333 0.793 0.7556 0.4013 1.9028 -0.1968 1.3816 -0.2188 -1.4153 -1.2334 0.4592 -0.9093 -0.0195 -0.3311 0.0561 -1.2674 0.6605 -0.3103 0.4949 -1.2122 0.7158 -0.2206 -0.2382 0.567 0.2005 0.873 -0.1169 1.1824 0.9357 2.5206 2.5564 0.3495 2.2211 0.8784 0.5658 -0.7484 -1.1361 -2.1906 -0.6878 -2.0482 -1.66 -2.7305 -1.7092 -1.1385 -2.0452 1.4186 -0.6458 0.7821 -1.9442 1.5112 -0.5354 0.9088 0.7656 0.7695 1.8636 0.002 0.5391 -1.1737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341D19100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18130790062025574616 10162869 55 17313105255430061902 10258705 36 18130519521841610406 11455722 242 18408602565778655574 11478447 183 18113051645672730629 11497681 19 18113897118100232494 11756154 67 18335983173250095527 11963148 33 18336538353175714059 12144603 126 17968097474538538633 12522641 126 17968948633028221852 13383668 262 18336268934320039142 1361 4 18337390418361743466 13740195 50 18341889710637367954 14068700 675 18411703223229571625 14202775 3 18340209584447513102 14671636 106 18410011065500320803 15274700 256 18408882963034956306 15392192 29 18113909273722551881 15461852 350 18335425626301949908 16992752 21 18408044005255683813 18335252 98 18272653412012938510 18608769 82 18273211993673344638 21585481 151 18342740763177291595 21792965 131 17313092035041587634 23569917 315 18270688550791979710 23729398 52 18118131487688083037 23729417 116 18260827082136051637 2747138 104 17917705790646879808 2835820 83 18265616666962058619 3178227 256 17346598581864796474 3525247 94 18262231120425575442 4339292 15 18411692197483617551 44280117 145 18335139752308791125 44802255 64 13118001111486782481 4756326 101 12757148030315274686 54039377 194 18334577971408744175 54583773 228 18337396036774883708 58260988 521 17917713508686773095 636775 8 18411420613447382783 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.03 35.11 3.28 1.28 40.81 0.04 -0.03 -28.66 1.6 -9.3 -0.19 1.07 0.11 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.585 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.4 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 5 7 10 6 26 31 27 9 8 21 28 12 29 20 23 13 30 24 4 14 17 16 11 18 25 22 3 19 15 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.56 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.68 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 47 0.37 5 -0.36 50 0.4 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 1 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings 35 3 3 0 0 0 0 0 1 3