52947750 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 8 8 8 8 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 2 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 30 31 31 31 17 21 46 21 30 7 11 22 30 42 8 9 10 14 15 17 12 21 12 13 32 18 19 16 33 16 34 35 20 23 36 24 37 25 26 23 24 38 39 27 40 28 41 29 43 29 44 45 31 47 48 49 2 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.9867 1.8365 2.9632 -6.0478 0.6209 -5.6945 1.9585 2.5607 2.7899 1.7243 -0.151 0.3457 -1.5728 3.9606 4.1815 4.7679 2.2258 -2.3645 -2.1551 1.9172 2.2413 -4.3204 -3.7383 -3.5288 1.3786 2.1677 1.0903 1.8796 1.3407 -6.4512 -7.9132 -0.3157 4.4543 4.8164 5.8491 -1.9298 -1.5535 -4.3429 -3.9069 1.1738 2.5852 -6.2019 0.6706 2.0741 1.1162 2.1872 -8.4681 -8.3128 -8.0375 -2.0221 5.0613 4.2041 -1.3452 0.3386 0.4675 0.4838 1.6868 -0.5695 2.7474 1.3864 2.6008 1.1507 1.8034 -0.4538 0.7339 -1.8386 1.9459 0.1277 -2.9502 4.0351 0.6953 1.7183 -0.1001 -4.1446 -2.7947 -5.1836 -3.8336 -5.028 -0.5033 -0.4196 3.4103 2.7194 -1.286 0.8282 2.7449 -0.5003 2.3448 -0.9094 -4.2917 -1.881 1.0894 -6.1137 -3.7129 -5.8368 5.9234 -1.208 0.5527 -0.5473 -2.4255 0.0506 1.829 1.0523 -0.4588 -0.4133 -0.4068 0.0176 -0.7777 0.391 -0.0898 0.3385 -0.1728 0.0596 -0.7361 -0.317 -1.2252 -1.0015 0.5756 -0.2797 0.8447 -0.3331 -1.0817 0.4954 -0.7579 1.0837 0.1271 1.9687 1.4904 0.2566 -0.1039 0.6338 0.3716 -1.03 -0.2857 -1.5976 1.229 -1.7325 1.1043 -1.8149 1.4956 -1.0394 -0.245 3.0304 2.1795 0.3605 0.4121 0.1978 -1.183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327EB2600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.8522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17259307473420904416 10316853 100 18338521970328879254 1100329 8 18340482383262302644 11014199 57 17618221711232336370 11421498 54 17346326946874517234 114674 6 18409737269735328731 11607047 191 17557397054596852272 11991303 11 17973165320903977132 12107183 9 17839192818694456273 12553582 1 17692262832741280446 12788726 201 17403186897861819560 13140716 1 18270110365676396624 13402501 40 18335426798110486363 1361 2 18266738172457071325 13911987 19 18191331371712273844 14910700 183 18339347656917988666 15003188 105 18190184485793927798 15439362 3 18125439958916001448 15483637 11 18051414273307860087 15484559 13 18269846452910624444 16067690 210 10796861798642581386 16728300 4 17607775385064799306 17492 89 18049158861320898031 19026451 147 18191020101730240418 19427546 62 18123188180254925089 20567600 347 18113903745219264570 21133410 32 16305202672195214082 21197605 99 17981895447381366039 21421861 104 17905619800389619248 21703447 108 18342453734349041801 22440779 20 16669427925167536937 22956985 138 17900249811581095826 23558518 356 17835785775382334540 23559900 14 17904191542947850110 23845131 108 17909543205374814209 239999 70 18272658951797973167 25222932 49 18412823556331408399 3178227 256 18411699919824681968 345986 75 17845369956348808665 404807 78 17532958162306448259 4073 2 18335147522832381681 463206 1 18336548209571438995 5309563 4 18268713813840955798 57359948 33 17530963537034344287 57527295 17 17972613090613452129 59755656 215 18259984890461123379 613672 6 17691103960560852575 6433294 58 18335422323024323443 70251023 43 17913224061235599334 7399639 24 18336252552966255541 86090 222 18116460161414901003 9777508 108 17763742491874841024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.53 11.79 6.99 1.36 31.44 3.74 0.03 1.09 -0.26 -9.24 3 -0.9 0.74 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 11 12 8 7 9 10 3 4 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.09 11 0.31 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.4 18 -0.15 19 -0.15 2 -0.65 20 0.09 21 0.63 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.57 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.62 6 -0.55 7 0.31 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 21 anion 6 13 18 19 22 23 24 rings 6 20 25 26 27 28 29 rings 6 5 7 8 10 11 12 rings 6 7 8 9 14 15 16 rings 31 0 0 0 0 0 0 0 1 15