58819940 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 35 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 14 6 7 7 8 20 7 11 6 9 10 11 12 13 14 21 15 22 23 17 24 18 25 16 16 26 27 19 28 19 29 30 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 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 6.4046 0.296 -2.0012 -0.7364 2.6238 1.2545 -0.8683 -3.4146 3.6671 2.904 0.6238 -4.3578 -3.8328 4.9906 4.2275 5.2708 -5.7194 -5.1945 -6.1377 -1.8668 3.4602 2.1176 1.0612 -4.0457 -3.1332 4.4461 6.2964 -6.4539 -5.5209 -7.1978 -1.6201 0.6331 0.6676 -1.3791 0.1194 -0.3347 -0.0719 0.3528 -0.8064 1.486 -1.5539 1.3805 -0.9779 -0.3659 1.9265 1.0006 1.0775 -1.2809 -0.2532 1.6775 -1.8744 2.2365 -2.5416 2.4216 -1.806 2.9904 1.3605 1.8775 -2.3168 -0.4891 0.0031 -0.0014 -0.0006 -0.0011 -0.0008 -0.0011 -0.0013 0.0006 0.0001 -0.0011 -0.001 0.0018 -0.0003 0.0008 -0.0003 0.0005 0.0018 -0.0002 0.0006 -0.0002 0.0006 -0.0018 -0.0008 0.0024 -0.0013 -0.0004 0.0011 0.0025 -0.001 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0381856400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.7991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16081087078000070360 10595046 47 18412544336074779593 10763959 59 17676201360161792324 11045977 3 18186805806856967899 11287383 113 18412265055583660179 11315181 36 18273497871197235993 11719270 70 18131347475729851854 12107183 9 17689152310183106833 12166972 35 18334580156803845052 12236239 1 18272369775976457901 12403259 415 18040707056950097756 12616971 3 18060129959961463524 13167372 99 18271529706064556305 13167823 11 18410852174547128911 13533116 47 17846499206472748234 13785724 45 17834674894924236034 13862211 1 18412824689769808823 1420 363 18186525418849913315 14251764 18 18335416881663944210 14341114 176 18335144206426655873 14528608 73 18411419535458018829 14933364 13 18409169913192914933 15183329 4 18342464712126551262 15196674 1 18410856581183418689 15778101 99 18340489959606088705 17834072 33 18341894112377504879 17844677 252 18411707573150435113 18222031 100 16153425060566915798 19489759 90 17022901251131678413 200 152 18202845457145618433 20281389 69 18334856117084459681 20645477 70 18341615893719611046 21150785 3 12035737539257041683 21267235 1 18410580573684225618 21315763 129 18411419492593157613 21315763 28 18411980256893060623 21709351 56 18334288765000284349 220451 1 13190342365805986289 23035841 295 18412265025941109715 23402539 116 18273209807260554381 23536379 177 18412544305740937922 23559900 14 18408882974959606384 29717793 49 17917998256903303612 300161 21 18040427781566061995 3004659 81 18408324372362342914 335352 9 18410576176555749126 34797466 226 17561092448478327701 351380 180 18408604777032581232 3545911 37 18410013234226566647 4073 2 18041003985219373330 4214541 1 18410855452092310021 42630746 31 18059859433178598438 42788 4 18410856559666169829 4325135 7 18343580763842274111 474229 33 18412263956441674303 5104073 3 18410293631198135419 542803 24 17022905653019378885 54446538 1 18342457028045385161 59755656 215 18262238824504796406 59755656 520 17967530185993064651 7495541 125 17417527028984905395 9971528 1 17894351098715979292 9996256 80 18341048596742295471 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 381.12 16.86 1.77 0.61 4.31 0.14 0 -0.84 -0.01 -1.19 0 -0.06 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 821.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 27 5 48 37 39 30 32 8 53 34 18 11 10 28 4 17 44 52 29 7 33 15 2 38 25 6 26 3 20 60 40 43 47 9 12 16 14 35 13 41 46 21 23 51 31 55 57 49 42 54 22 36 24 56 45 50 58 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.58 30 0.15 4 -0.57 5 0.05 6 0.09 7 0.56 8 0.1 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 3 donor 3 3 4 7 cation 5 2 4 6 7 11 rings 6 5 9 10 14 15 16 rings 6 8 12 13 17 18 19 rings 19 0 0 0 0 0 0 0 1 2