59664128 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 13 15 15 16 16 18 19 20 20 21 22 22 23 23 24 24 25 17 20 9 11 14 17 21 6 7 26 27 8 28 29 9 30 31 10 32 33 34 35 36 37 38 15 16 14 18 19 14 17 39 40 18 41 19 42 43 44 21 22 23 24 45 25 46 25 47 48 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 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 4.8553 -4.1068 1.8225 4.3033 -7.3212 -8.6732 -6.3168 -9.67 -5.001 -11.0177 -2.7682 -0.0442 2.3408 1.3756 -1.8914 -2.283 3.788 -0.5295 -0.9211 6.142 5.6529 7.4873 6.5439 8.3479 7.8845 -7.481 -6.8984 -8.5155 -9.1022 -6.1293 -6.7327 -9.8082 -9.2737 -4.6066 -5.1701 -10.9187 -11.4542 -11.7153 2.2345 2.0471 -2.2647 -2.9273 0.1131 -0.5668 7.8562 6.1925 9.3931 8.5685 -1.5448 -1.3391 0.4972 0.8456 0.5791 0.5371 -0.4397 1.5736 -0.3829 1.443 -1.0562 -0.481 -0.6985 -0.18 -1.5265 -0.2985 -0.3431 -1.2388 -0.011 -0.3972 0.8305 -0.5708 1.9214 0.5248 1.7557 0.4015 1.5872 0.6958 -0.4666 -0.2606 -1.4526 1.4463 2.5827 0.6379 -0.6184 1.5914 0.4541 2.1939 -1.7872 -0.2544 -2.1163 0.0627 -1.6226 0.5762 -1.5288 2.8874 0.4119 2.5966 0.0729 -0.0245 1.279 -0.7229 0.299 -0.4188 -0.2371 0.1013 0.5279 -0.5923 0.0625 0.2389 -0.7505 0.33 -0.9153 1.1284 -0.5121 -0.827 1.2166 0.0539 -0.4027 0.417 -0.4984 0.3128 -0.1387 1.3698 0.2053 -1.4928 -0.3074 -1.3031 -0.1711 1.1812 -0.0592 0.4404 1.5851 -1.6723 -0.4193 -0.2086 -0.8216 -1.7094 -1.748 1.9245 -1.6127 2.0597 0.7703 -0.8499 0.5887 -0.2131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038E670000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.3325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.668 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 15913609459242780897 106641 1 13479135692549143173 10883706 142 17385443220268970419 11135609 127 18270397321395620700 11211813 74 18131345345484043632 11463208 3 8862673408349035592 11646440 116 15864068789161914614 12236239 1 18271527589668851158 12539745 222 10809337838084523479 12838862 33 17346591972010672922 13553643 46 18040714762633909597 14150022 121 14129329660494665887 14251764 18 17632583746619514227 14251764 46 18410855460133443043 14344974 52 18410008867574181133 15183329 4 17847066592225066259 15439362 3 17981041135753283536 15461852 350 17703787059785032087 155225 1 18409166590117582925 15690457 1 10447928365205921869 15706992 2 17894922823809740885 16120349 18 18411134762147027756 1818759 1 10519983773517128373 20105231 36 12107781887442184424 20812841 46 17821725014796872034 21150785 3 14908181949647610603 21781055 127 16081942429369097830 21792934 111 18131061637730487288 22224240 67 16225766333385229963 23559900 14 16629957849752777682 23576562 1 17345744339362606021 246663 6 8286200552668347023 249057 3 15769769178911766789 3178227 256 14057004931388864231 335352 9 17418089923900141715 3633792 109 18412267207415523290 395649 100 18335418020432613007 4073 2 17968382368098259714 4093350 32 17313095324701166874 4325135 7 18131073753806627492 5385378 56 15864342528712692970 54039377 194 10303807688773642185 59682541 35 12251907005645451853 636775 8 15410604918939487045 67123 10 18410292524051542623 9663363 56 16702299053961845402 9953998 17 16515688858332749163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.62 33.63 1.61 0.96 55.71 0.33 -0.1 20.71 3.05 -0.56 0.28 0.12 -0.05 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 17 41 34 88 44 27 87 9 16 76 2 13 37 31 8 15 52 35 12 30 77 86 65 32 46 78 24 43 61 3 63 6 58 48 47 4 54 38 68 25 83 75 20 22 81 10 80 74 50 73 84 11 18 90 79 14 49 89 51 72 19 21 59 29 82 91 33 66 7 23 64 39 69 45 56 57 62 36 40 53 60 5 71 67 28 70 55 26 85 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 11 0.08 12 0.09 13 0.24 14 0.42 15 -0.15 16 -0.15 17 0.2 18 -0.15 19 -0.15 2 -0.36 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe 5 1 4 17 20 21 rings 6 11 12 15 16 18 19 rings 6 20 21 22 23 24 25 rings 25 0 0 0 0 0 0 0 1 3