3561196 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 16 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 22 22 11 13 8 22 16 13 16 7 9 10 7 8 15 23 12 11 24 12 25 16 26 14 17 18 27 28 29 19 30 20 31 21 32 21 33 34 35 36 37 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 5 24 11 1 16 3 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 -1.872 5.9854 0.5916 -1.704 2.1991 4.1471 2.8687 4.7368 0.8468 2.7699 -0.3 4.0483 -2.5543 -4.0001 4.8705 -0.3876 -4.6059 -4.7811 -5.9928 -6.168 -6.7738 6.0754 2.4052 0.8385 2.2434 4.5018 5.9265 4.4507 4.7979 -4.0151 -4.3528 -6.4648 -6.7763 -7.8536 7.1335 5.6046 5.6072 -1.5402 0.6811 1.2557 0.9342 -0.9379 -0.4934 -1.0387 0.1448 -1.5139 -0.3079 -0.8744 0.2375 -0.0068 0.1223 -0.6033 0.5446 1.3549 -0.9863 1.4788 -0.8623 0.3702 2.041 -1.5352 -2.5571 -0.2296 0.7323 -0.8491 -1.3993 0.3372 2.2294 -1.9585 2.4382 -1.7237 0.467 2.3056 2.6986 2.1819 0.5118 0.1414 -0.2392 -0.2222 0.4741 -0.852 -0.7337 0.2391 0.5994 1.5669 0.3682 1.4486 0.0291 -0.0574 -2.1534 -0.0594 0.1864 -0.3838 0.1039 -0.4665 -0.2225 -0.2788 -1.5829 0.9094 2.5143 2.3033 -1.9993 -2.7785 -2.7082 0.4465 -0.6083 0.2944 -0.7267 -0.2881 -0.3569 0.4588 -1.2576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003656EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5486 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17970608720162020935 10670039 82 18188500051650005396 10673678 19 17986955357311873160 10906281 52 18041575658599096787 11796584 16 13973958835470810964 12236239 1 17894625950657901427 12516196 113 18272650155974294233 12616971 3 15213300867599976938 12730499 353 17632858646618700094 13533116 47 15626228987597864390 13668630 136 13542463180883515677 13685833 64 9655584006958233116 14251718 22 18343582949706288235 14251764 18 17821451258013334033 14528608 73 18411698785757818475 14573314 32 17704354342637449747 14933364 13 17775567529289228849 15183329 4 15410898444333653363 15788980 27 12396304751087773131 1601671 61 18334011674921321311 17844677 252 17060623283008946825 20281389 69 17894908508113914141 20511986 3 17458610242492148803 20567600 75 17060338500923352501 20645477 70 16988850441066123446 21033648 29 16844992530263202929 21150785 3 18130785685633183023 21267235 1 18412267260078438543 21641784 216 17313958402431750413 22061861 79 16630527310791840087 221357 26 17131834244366467624 2297311 6 17917714583230462713 23081809 10 18260260820630001235 23536379 177 16630527311002920923 23559900 14 17704065222803659803 24771293 8 18334575780385262028 2767999 5 17748826315173815391 29717793 49 13183024038197283352 300161 21 17749104483284281307 3472631 163 18261397801594470748 34797466 226 18060706112502090021 34934 24 18334290980881993154 4073 2 18334860545259260171 4325135 7 18410290324057551116 4340502 62 15213019340708742624 4463277 17 18409446981891817525 46194498 28 17561368362063305068 53794403 172 18192430990203210660 542803 24 17749109972178586979 59682541 52 17060064696699963860 7495541 125 15502674710201054101 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.88 17.3 1.59 1.18 8.33 0.3 0.17 5.58 3.07 -0.06 -0.01 -1.92 -0.23 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.24 10 -0.15 11 0.12 12 -0.15 13 0.5 14 0.09 15 0.14 16 0.77 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.66 5 0.03 6 -0.14 7 -0.15 8 0.08 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 5 1 4 11 13 16 rings 6 14 17 18 19 20 21 rings 6 5 6 7 8 10 12 rings 22 0 0 0 1 0 1 0 1 1