66882954 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 47 8 8 8 8 8 8 8 8 7 7 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 7 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 18 19 20 21 21 23 25 26 26 26 27 27 27 28 28 28 29 29 29 13 15 22 26 24 29 22 24 25 10 10 12 25 35 20 12 14 22 16 14 17 30 19 21 17 31 32 19 20 24 33 23 23 34 36 27 28 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 44 45 46 47 0.2154 -1.2619 2.1074 -3.5547 3.9665 -5.6748 6.0234 5.145 -4.4749 5.0583 -2.2989 -3.2876 -0.933 -1.1217 1.412 -3.0989 -1.9216 2.8481 1.6433 3.8217 2.3855 -2.4646 3.5905 3.0533 -5.5569 -1.2934 -6.6516 0.1216 2.2025 -0.3657 -3.8115 -1.7786 0.9019 2.21 -4.5622 4.3395 -1.8933 -1.7422 -6.2623 -7.0308 -7.4723 0.135 0.5893 0.7376 1.3872 2.0979 3.1552 -2.4022 2.2659 1.0195 2.1672 -0.2438 -1.7033 -0.4357 1.4473 0.0616 0.2233 0.1928 -0.5434 -1.7928 -0.4319 -1.7522 -1.9043 -2.529 -0.5205 -1.1761 -0.4411 -1.6726 1.6163 -1.0173 0.0716 -0.5301 3.6748 0.4685 4.2122 1.6754 0.1279 -2.5455 -3.5893 -1.2545 -2.1189 1.0553 -0.9632 4.1691 3.8582 1.2809 0.8763 -0.021 5.2891 4.0173 3.7123 2.4001 0.9469 2.2073 1.2412 0.946 -2.1045 1.126 -2.6013 -1.407 -0.2037 0.5049 -0.4063 0.2495 0.6682 0.0152 0.8386 1.0799 0.9887 -0.226 0.1854 -0.5138 -0.2604 0.4819 1.9845 0.9345 1.731 -1.8306 -1.0687 1.1985 -1.3499 1.1719 -3.3735 1.6254 -0.7241 -0.0049 -1.0525 2.9595 -0.2104 2.5173 0.4264 2.1809 -1.97 -0.4086 -1.8815 1.3611 0.201 1.9267 -3.4439 -4.183 -3.4525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC8D8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.1431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18269838627173995793 10670039 82 18339362964197275034 11513181 2 18054793879866753886 11640471 11 18041289798202626010 11828532 37 18268992153666204883 12166972 35 18040987415119149475 12236239 1 18186792574263825523 12553582 1 18341910592594300833 12788726 201 18340200796167965465 13583140 156 16298678230414086891 13782708 43 16917071027443301998 13965767 371 17610066668180948680 14739800 52 18267564966936734144 14790565 3 17552925023385249777 15295992 7 15213021582655459222 15420108 30 16967997949156984787 15475509 8 17774735165007013545 19026451 147 18270397316504054501 192875 21 17894352176678728844 20511986 3 18187913023624482790 20715895 44 17822844283036774263 21033650 10 18057906674446361746 21133410 90 18121467264100427061 21298829 104 17894345570802906189 21315764 21 17241054304889552813 2132832 1 17899394416533817667 22122407 14 16660652825523309613 235170 7 16988568961308810796 23557571 272 17775286049368633091 23559900 14 18128522950780398241 2838139 119 16732973233464300943 3298306 158 17692808611489786217 46194498 28 16845285077343868576 465052 167 11527373983327150675 474 4 17603308150213893058 57724786 102 15285647641796631310 5895379 119 18265358165294941788 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.89 12.08 3.46 2.28 5.54 3.66 1.85 -1.17 5.21 1.41 -1.92 -1.88 0.99 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.396 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 25 59 30 71 56 67 23 37 34 70 38 14 53 48 8 58 7 4 31 72 21 36 65 75 35 69 55 2 49 66 18 10 73 64 44 13 62 9 33 24 42 15 29 5 54 39 51 40 45 28 68 61 74 47 3 20 11 52 50 16 32 22 60 63 27 12 46 43 26 57 41 19 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.17 10 0.91 11 0.09 12 0.12 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.43 20 0.13 21 -0.15 22 0.63 23 -0.15 24 0.63 25 0.57 26 0.28 27 0.06 29 0.28 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 6 11 12 13 14 16 17 rings 6 15 18 19 20 21 23 rings 29 0 0 0 0 0 0 0 1 9