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 2012.01.18 10074138 170 17256280066938071008 10316853 100 18338793390787149974 10669705 251 17770760344737763235 1100329 8 18336832979615662516 11014199 57 17617941769558950386 11421498 54 17313375781685946098 114674 6 18411693279446305755 11607047 191 17534651238504436808 11991303 11 17983574101131389100 12107183 9 17829316227864691665 12553582 1 17688015835935009470 12788726 201 17400631018658544808 13140716 1 18263089807818275724 13402501 40 18341888563522416475 1361 2 18266462001764971229 13911987 19 18197753614835146164 14910700 183 18337686230423909698 15003188 105 18198900499150901878 15439362 3 18119529839103569576 15483637 11 18049440336403389559 15484559 13 18263353720784490172 16067690 210 10748358814573232010 16728300 4 17628388097054447018 17492 89 18051695748178789871 19026451 147 18198064883182798754 19427546 62 18121781617125465505 20567600 347 18131066052281991226 21133410 32 16336887423316337146 21197605 99 17974843974369760535 21421861 104 17907004433421340208 21703447 108 18334861628034085001 22440779 20 16693238111460031273 22956985 138 17912374422653325202 23558518 356 17832723270426758220 23559900 14 17908432690008663934 23845131 108 17903081027646023681 239999 70 18260541221263351983 25222932 49 18408606993663396879 3178227 256 18409730630074825712 345986 75 17823139089660595673 404807 78 17559090130609748867 4073 2 18342167840151222001 463206 1 18340767151651332499 5309563 4 18264486359135881622 613672 6 17689174708496129631 6433294 58 18341893039148098419 7399639 24 18341062808963593141 86090 222 18128509636329254155 9777508 108 17760651365257204160 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 1.7.6 OEChem openeye.com 2012.02.08 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 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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