54705891 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 8 8 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 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 6 6 6 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 8 39 7 5 7 10 6 7 8 9 11 12 28 29 9 30 13 14 15 16 17 18 19 31 20 32 21 33 22 34 23 35 24 36 25 37 25 38 26 40 26 41 27 42 27 43 44 45 46 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 1.5689 1.3344 -0.5762 1.5877 -1.1319 3.0231 0.7816 0.978 -0.3964 -1.3461 -2.4919 3.8767 -2.4595 -0.9764 -3.4183 -2.8478 4.5719 3.9741 -3.2033 -1.72 -4.701 -4.1303 5.3647 4.7666 -2.8334 -5.0569 5.462 3.0819 3.4502 -0.811 -2.7542 -0.1168 -3.1648 -2.1365 4.5057 3.45 -4.0686 -1.4334 0.9248 -5.4232 -4.406 5.906 4.8445 -3.4123 -6.0553 6.0796 3.3134 -1.4457 -0.2248 0.897 1.0499 0.6942 -0.368 2.0804 2.1584 -1.4397 1.2445 0.2439 -1.6508 -2.4019 2.0233 0.6491 -0.9629 1.0327 -2.8241 -3.5752 2.2067 0.8326 -1.3809 0.6148 -3.7864 1.6113 -0.592 -0.0118 1.6276 3.1424 -0.9181 -2.2478 2.4892 0.0575 -1.5883 1.9812 -2.9897 -4.3235 4.0188 2.8115 0.3732 -2.3206 1.2301 -4.7 1.7546 -0.9171 1.0388 1.1163 0.4961 1.0691 0.2952 1.4634 0.8813 0.8872 0.4783 0.365 -0.2529 0.3123 1.1783 -0.5746 0.4404 -1.4629 0.3895 -0.8339 1.052 -0.701 -0.0763 -1.9798 -0.6794 -1.9029 0.1124 -1.2865 -1.8256 2.3018 1.8538 0.2737 1.9252 -1.2219 1.3896 -2.0334 1.2758 -0.9101 1.6871 -1.4341 0.8615 0.4643 -2.9245 -0.6194 -2.7944 0.014 -1.6893 -2.6578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BEE300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.3328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18261109626078336429 10693767 8 17700672013903751903 11991303 11 18040149613836073479 12616971 3 16588299484780531024 12643181 29 18339081485232182062 12714826 92 18338241582110925882 12788726 201 17914053092955365800 13135754 10 18115036328437974819 13140716 1 18192408952398604328 13149001 5 18341319080734269169 13540713 4 18268701895296563136 13690498 29 18193851546209117694 13726171 33 18268170793111385480 14251757 5 18410016507160977612 14790565 3 18123757456589789177 15163728 17 17607798405641651957 15420108 30 16409307572802276209 17492 54 18189039929176086869 19319366 153 17749945553502220522 20775438 99 17123904729926636375 21307412 95 18130799901848605566 21344244 181 18058148687939199751 21521239 73 17774138159836046101 21781051 124 18260834813165587867 22182313 1 18198051689232630176 22849339 104 18410581703340109983 22907989 373 18263361546261895237 23227448 37 17023195928199579725 23559900 14 18342175575366508840 23566358 2 18123469642467890816 23569914 2 14275394423649986262 3298306 158 18340199679223553023 340366 18 18187369822242204524 350125 39 18334582377913145841 3729539 64 18121497955756985990 404807 14 15048106726984954940 4058900 60 17972880255455867289 44062 13 18410016550321562686 460360 51 18338229483377996296 59755656 520 18270694073723315577 613672 6 17988651757760800262 70251023 43 17977386358548206723 7237137 82 18261401099533203086 7399639 24 17479443994989730488 9709674 26 18127676322226087793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.93 10.99 3.87 1.63 9.12 2.79 0.57 -1.4 5.66 -4.52 -0.52 0.53 -0.25 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1193.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 7 5 6 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.53 10 0.12 11 0.03 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.12 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.08 6 0.28 7 0.62 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 6 10 13 14 19 20 25 rings 6 11 15 16 21 22 26 rings 6 12 17 18 23 24 27 rings 6 3 4 5 7 8 9 rings 27 0 0 0 0 0 0 0 1 3