70510339 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 16 17 17 17 13 14 15 16 13 16 6 7 8 9 18 10 19 12 20 11 21 11 22 23 13 24 15 25 26 17 27 28 29 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 5 20 12 24 13 2 1 14 1 25 15 2 26 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 1.2591 4.8955 0.4848 5.54 -3.4615 -3.732 -4.4739 -2.1238 -5.015 -5.7568 -6.0274 -0.9951 0.3167 2.5461 3.6225 5.7815 7.1393 -2.9814 -4.2819 -2.0584 -5.2276 -6.5453 -7.0266 -0.9911 2.6173 3.5466 7.5037 7.8361 7.088 0.1362 -0.1195 -1.9834 1.3733 -0.2215 0.984 -0.8818 -0.7901 1.5293 -0.3366 0.869 -0.1058 -0.7976 -0.3624 0.3735 0.4747 -0.1413 1.523 -1.8217 -1.8515 2.4656 -0.8505 1.2929 0.9574 -1.3968 1.4183 0.0395 0.3155 -1.2134 0.6035 0.4549 0.0316 -1.2119 -0.0807 0.5667 -0.7769 -0.0298 0.5181 -0.8256 -0.1781 0.2608 0.2714 0.6647 0.3942 -0.4161 -0.2467 1.1372 -1.2888 -0.26 1.0259 -1.3677 -0.2152 0.4735 0.9707 0.1275 0.7676 -0.9554 -0.4527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433E70300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.7456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18335423465025934728 10354089 29 16081088186744723828 106641 1 14418142828588744697 10670039 82 18272088257961040489 10730089 173 18272370854161325641 11315181 36 18114183064528080603 12091667 2 18343865528505554787 12236239 1 18260827102850153643 12596602 18 16008746901021130385 12670543 26 17917997152854115126 13167372 99 18040995099232646356 13288520 33 10015862081437578443 13533116 47 16081355325199910856 13631057 29 17895757439140655683 13668630 136 14548739516779592204 13862211 1 10519984863578802857 13955234 65 16515952697968144680 13964095 4 18131635577993333612 1420 363 14692573234125965140 14251752 14 18060700568226760054 14528608 73 18341890813927056560 15048467 5 18186519899400219365 15183329 4 18202569454120844522 15348495 7 14129352822461884444 15716309 27 9583519815254374576 15778101 99 17989210309646903721 17834072 8 17418374696868442752 17834076 25 18335138691588174226 17857418 61 10375871870189056748 18643901 69 16558459895065663583 19489759 90 17846780706681004153 20281389 69 18186515501675747456 20621476 8 18260547784542994726 21267235 1 18131348657541546911 22224240 67 14851606596046737545 2297311 6 17346880061885619257 23035841 295 16917349251445916167 23081809 10 18408877430135988026 23198884 109 18413108363875036315 23402539 116 18131347518499611196 23559900 14 16844997013576219531 2767999 5 18261108582295989388 29717793 49 15123514713789630800 3004659 81 18271247128278256414 351380 3 10952051143220789413 3545911 37 18131067130719195779 542803 24 18260264148575267938 59682541 35 13118294693295603244 59755656 215 17346600755234410126 59755656 520 18259980487598126659 7062679 6 18410015403433484193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 18.87 1.29 0.87 17.87 0.04 0.11 -5.08 4.51 -0.91 0.02 0.22 -0.09 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 669.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 14 22 26 3 15 24 5 20 2 19 9 33 27 12 13 11 30 41 40 28 31 8 17 6 16 23 10 34 29 4 7 18 36 37 32 25 21 38 35 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.23 10 -0.15 11 -0.15 12 -0.14 13 0.71 14 -0.07 15 -0.07 16 0.66 17 0.06 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.57 5 0.03 6 -0.15 7 -0.15 8 -0.18 9 -0.15 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 3 1 3 acceptor 1 4 acceptor 6 5 6 7 9 10 11 rings 17 0 0 0 2 1 1 0 1 1