622545 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 8 8 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 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 3 7 14 40 4 8 9 5 10 6 11 7 14 12 22 23 24 25 26 27 18 28 15 29 13 30 16 17 16 18 20 31 19 32 33 34 21 35 36 37 38 39 41 42 43 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 0.2763 0.302 -1.1149 -1.9524 -1.3082 0.1489 0.8727 -1.5954 -1.1707 -3.35 -2.0889 2.2658 2.9622 0.8754 -3.4719 2.2663 4.4449 -4.1031 5.1697 -4.2721 4.8433 -2.5924 -1.6125 -0.907 -0.7906 -2.1922 -0.5407 -3.8742 -1.654 2.7949 2.8131 4.7605 4.7616 -5.1798 4.9116 6.2503 -5.3275 -3.9081 -4.2058 0.9846 5.0014 3.8156 5.499 -1.9871 2.8006 -2.1335 -0.875 0.3804 0.4118 -0.7849 -3.3097 -2.5555 -0.9363 1.5364 -0.8114 0.3621 1.5827 1.4578 1.5582 0.3356 0.2222 0.5635 2.7 -0.5181 -3.6659 -3.0275 -4.1599 -1.7639 -2.7911 -3.4347 -1.8872 2.526 -1.7568 2.4719 1.105 -0.6196 0.1429 1.5448 0.5659 2.5435 3.5079 3.0219 3.4683 -1.5189 -0.4414 -0.4125 -0.191 0.6802 0.1783 -0.037 -0.0237 0.1753 0.0765 -0.6924 1.6569 -0.1886 -0.2105 0.2033 0.47 0.455 -0.3808 0.6019 0.6204 -0.3637 -0.7138 -0.5853 -1.7312 -0.4153 -1.7521 -0.6103 2.3134 1.9753 1.8355 -0.164 -0.2805 0.108 0.8255 1.3366 1.0591 -0.4869 -1.1294 -0.5289 -0.3377 0.0586 -1.6294 0.8619 -1.3173 -2.0975 -2.6023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00097FD100000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 71.7307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17826798036503164033 10411042 1 17761208113099203323 10693767 8 17701241543662785247 10759866 29 17968376745721649210 107951 10 18041290893335247722 10967382 1 18339634560416836763 12011746 2 18410006654690077911 12236239 1 17822007610765230328 12390115 104 18269285586206173633 12403259 226 18054221300670053027 12403259 415 18343015614380735713 12403814 3 17313097544882591308 12788726 201 18129664076415032904 13140716 1 18049161365349661171 13464514 151 18268147569906048715 13544592 145 18201721739203630764 13583140 156 14476422464047296562 14115302 16 18335146409924395988 14251757 5 18337402599189376524 14790565 3 18124602985178887953 15042514 8 18192995044405962075 15099037 51 18341894103808656364 15196674 1 18338510850621542195 15375358 24 18201996651449071148 16752209 62 18337662100670042243 16945 1 18268132314277438259 17349148 13 13686303491289771988 17804303 29 18338517559349947985 18186145 218 18202281390200227777 19591789 44 18410851032291537075 200 152 15769780147725516662 20602899 9 16702303459623001358 20645476 183 17967821551983480502 20645477 70 17203618077689933078 20871999 31 18408887356116450500 21267235 1 18411984697541234443 21279426 13 18269276755642227766 21524375 3 18335130978185801579 22182313 1 18270137750182251783 23175994 123 17489872664978386873 2334 1 18338791222139875923 23366157 5 17680142971813677643 23402539 116 18271513239328494972 23419403 2 15041958305180469763 23493267 7 18114183046789094658 23558518 356 18045772644342118417 23559900 14 18344149181668884060 238 59 17107017000197255965 25 1 18338507535239202989 2748010 2 17834388304297655323 293599 30 18337954493554092757 3004659 81 18262238812363530510 3084891 72 18341605954526731280 335352 9 18411976979184278037 34934 24 18410564094474894914 350125 39 18409168831520734153 3759504 43 17967256385916624915 394222 165 17826226294487651865 4058900 60 17899425181690656345 5104073 3 18337103484312126177 559249 180 18335133151703218562 59755656 215 18412258429166684055 70251023 43 17980195619146954034 7364860 26 17979626837117846903 81228 2 17829310725594223473 8809292 202 18336543940267802387 9709674 26 18198900503592678652 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.43 8.64 3.12 1.05 6.93 0.95 0.05 -3.41 2.96 -3.06 -0.2 0.71 0.32 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 913.756 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 231.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 1 5 2 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 0.08 15 -0.14 16 -0.15 17 0.14 18 -0.15 2 -0.53 20 0.14 28 0.15 29 0.15 3 0.42 30 0.15 31 0.15 34 0.15 4 -0.14 40 0.45 7 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 3 3 8 9 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 10 11 15 18 rings 6 6 7 12 13 14 16 rings 21 0 0 0 0 0 0 0 1 9