61583 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 18 4 13 13 7 8 10 5 6 9 7 19 20 8 21 22 23 24 25 26 11 12 27 28 29 14 30 15 31 16 17 32 17 33 18 34 35 36 37 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 -0.8811 -1.9364 3.1909 0.2945 0.8475 1.341 2.2786 2.7389 -0.1336 4.5528 -0.0146 -0.6422 -1.9269 -0.4048 -1.0325 -3.0746 -0.9138 -4.2836 0.2263 0.8469 1.3799 1.0489 2.6103 2.3182 2.7452 3.4227 4.6242 4.9076 5.2433 0.3467 -0.7583 -0.3189 -1.4327 -2.7356 -3.3537 -1.2199 -4.0369 -5.0972 -4.6472 1.2969 0.7355 1.0811 0.5841 1.336 0.7375 0.9278 0.295 -0.8697 0.7048 -1.4516 -1.6097 1.2889 -2.7765 -2.9346 2.0762 -3.5179 2.0962 1.2469 2.4145 1.7909 0.1912 1.5808 -0.0969 -0.7795 0.4547 -0.3471 1.325 0.8734 -0.9193 -1.1716 -3.2294 -3.5109 3.1023 1.62 -4.5486 2.5524 2.6712 1.0814 -0.8112 1.1623 0.0722 -0.3912 0.8416 -1.5188 1.2122 -1.0821 -0.1772 0.4494 1.0841 -1.2437 0.0714 1.2794 -1.0483 -0.516 0.2133 0.4028 1.7375 0.621 -1.833 -2.4229 2.0293 1.5954 -0.8588 -1.9247 0.7489 1.28 -0.3844 1.955 -2.2307 2.2628 -1.8772 -0.693 -1.4717 0.3659 1.3672 -0.0499 0.596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F08F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.9516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18192712237260765879 10756046 70 17458919222497400356 10922049 32 18411421665719761913 116883 192 18053945335878017903 12138202 97 18273217529728024420 12500047 106 18411698803338724708 12532896 13 18412259536508506412 12592029 89 18118403947242134784 12716301 132 18340201985409728281 12788726 201 18046920551608560119 13083527 12 17758374306930475573 13538477 17 17824270520889183564 13681431 1 17330546554034182797 14468879 13 16339438329025435608 14817 1 14899093365020791367 15309172 13 18335419028298876797 15502708 68 18192149300355984449 15852999 172 18272942600297134828 15906896 17 18262525917140221243 16945 1 18265346172939155423 20361792 2 17476367570055651670 20524608 308 18342174518134238182 20567600 347 18337394838341409667 20600515 1 17034684935778073040 20645476 183 18187376436449421028 20645477 70 17975974264165352149 20711985 344 18121770888106703994 21054139 6 18341598327461490005 21501502 16 18122626321460385444 21524375 3 18410855425958606893 22112679 90 17615996711866157297 22956985 138 17753048289722959115 23419403 2 17621930497001683347 23558518 356 18124298661028565641 2748010 2 18120684398967520951 276578 36 18336544906656848080 298252 57 16988554671900135997 3060560 45 18335420106367303941 3250762 1 17912638300468321120 427121 178 18341618070761485065 4340502 62 18339933602342979737 5845 1 17054178138724806339 6138700 20 17834965170441650734 633830 44 18059577914888568477 68419 9 17679597893413853660 7364860 26 17907297650569553989 81228 2 18049147058581385305 81539 233 18190741929983767421 9981440 41 16195319872400703536 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.71 5.31 3.57 1.38 1.77 3.76 0.08 -5.52 -0.61 -3.01 -0.23 0.26 0.29 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 735.827 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 11 9 3 4 13 14 5 8 6 10 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 10 0.27 11 -0.15 12 -0.15 13 0.66 14 -0.15 15 -0.15 16 0.06 17 -0.15 2 -0.57 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 4 0.42 7 0.27 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 18 hydrophobe 1 2 acceptor 1 3 cation 6 3 4 5 6 7 8 rings 6 9 11 12 14 15 17 rings 18 0 0 0 0 0 0 0 1 1