1068324 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 35 16 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 19 20 20 20 21 22 22 22 23 23 24 24 25 12 17 9 13 18 20 18 19 21 25 17 19 36 10 14 15 11 26 27 12 16 13 28 29 30 31 32 33 34 35 17 18 21 22 37 38 23 39 40 41 24 42 25 43 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 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 6.2068 -0.9611 -4.8676 0.6517 -1.5114 1.6756 3.7905 1.1709 -4.9391 -3.7067 -2.4524 -2.5036 -3.7603 -5.0793 -6.2093 -1.1101 -0.1975 -0.7129 2.0135 1.116 3.4693 2.6294 4.5045 5.6353 5.148 -3.8106 -3.6524 -3.9475 -3.7203 -4.1792 -5.9022 -5.2726 -6.179 -6.3415 -7.0974 1.6135 0.723 0.7652 3.0199 3.0349 2.9929 4.4952 6.6738 -1.5324 2.0462 1.2776 -2.0975 -2.8559 2.8112 0.0443 0.5093 0.0131 -0.8552 -0.0456 1.3316 2.1299 0.2159 -0.677 -0.5218 0.5118 -1.9072 1.6326 -3.452 1.3352 -3.454 2.1752 1.3253 0.0393 -1.241 -1.7146 2.5911 2.9255 0.6514 0.9046 -0.7331 -0.7884 -1.668 -0.074 -0.4056 -3.957 -3.9706 -4.4752 -2.933 -2.9223 3.2555 1.6227 0.1274 -0.1387 -0.5191 -0.0612 -0.1064 -0.0178 0.0328 -0.0744 0.1758 -0.1869 -0.1495 -0.1711 -0.1762 1.6931 -0.3402 -0.1145 -0.1052 -0.0949 -0.0333 -0.0399 0.0253 -0.0042 0.0727 0.1164 0.0899 -1.2097 0.4899 0.799 -0.9269 2.1382 1.916 2.2048 -1.4302 0.1064 -0.118 -0.066 0.8492 -0.9389 0.0113 -0.8778 0.8812 0.0776 0.1615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00104D2400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.808 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266457599755860725 10411042 1 17762336907967088182 10939801 23 18335691747155634810 11578080 2 16662314089082840567 11963148 33 18262793103436868171 12236239 1 17917713517698849569 12592029 89 18410295796057032266 12838862 33 18338496622170584368 12925494 130 18123183498608853353 13140716 1 18051421952903765153 13402501 40 18410293584576058054 13533116 47 18202846548331205112 138480 1 17906451031043554726 13862211 1 18411135839956965749 14028597 1 17703522003539827683 14617045 38 18409737270463010716 14784336 7 17987789838943730889 14790565 3 18410859879808434024 14866123 147 18338513165615014578 15042514 8 18191871343416568155 15183329 4 18412546513802553244 15196674 1 18410572894709981316 15927050 60 18411699910934664671 1813 80 16950279616197856036 19591789 44 18267021837613784883 20028762 73 18201153346936237551 20721686 56 18264492789525668754 21033648 29 18338781399497935953 21197605 99 18341051912394186206 21236236 1 18269273641954948863 21267235 1 18410016520457011156 21279426 13 18339360743298503332 21478907 32 17691403431561413415 21682296 61 18339931402612725462 21781051 124 17969808408318817955 22182313 1 17968934180810462423 23402539 116 18271801367378501829 23559900 14 17978221669541801499 3004659 81 18333733499450171828 3178227 256 18338528537945941481 3298306 158 18411697660602831998 335352 9 18410855473815060302 3383291 50 18408600353797093866 338550 245 18335143111484178990 350125 39 18338234851780894388 3680242 22 18336826390956879138 38695281 34 18272368659317259503 4073 2 18115870879486024784 4093350 32 17131278943902826527 474229 33 18410012173912969997 5104073 3 18268427013569204392 5265222 85 18193007134886372916 532947 4 18340209574780892598 5385378 56 18340778056583333739 59755656 215 18408603638855640079 6138700 20 18338235956257785758 9996256 80 18342457075474505367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.95 13.89 3.56 0.75 2.5 2.38 -0.2 -1.44 -1.26 2.82 0.17 -0.67 -0.03 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.244 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 7 51 12 47 33 14 38 59 62 19 23 15 44 55 29 30 37 32 42 49 53 36 61 27 10 24 9 39 54 25 52 8 18 41 35 16 56 43 4 11 17 50 48 60 2 6 40 58 28 34 26 20 57 21 22 5 31 13 3 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.06 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.71 2 -0.08 20 0.28 21 0.05 23 -0.15 24 -0.15 25 0.2 3 -0.56 36 0.37 4 -0.43 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.28 8 -0.49 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 9 14 15 hydrophobe 5 2 11 12 16 17 rings 5 7 21 23 24 25 rings 6 3 9 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 4