69021322 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 7 7 7 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 14 15 33 10 14 11 14 10 37 38 22 23 7 8 24 25 9 26 27 10 11 12 13 28 17 29 18 30 16 31 32 20 21 19 34 19 35 36 22 39 23 40 41 42 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 -2.0098 -0.3175 0.1006 1.4088 -6.7864 3.2888 4.2035 1.8585 4.2681 0.9621 1.3673 3.3622 5.2345 -0.6761 -2.9498 -4.2916 3.4225 5.2949 4.3889 -4.5048 -5.3243 -5.7588 -6.5417 3.3304 3.6856 3.887 5.2138 1.9885 2.609 5.9447 -2.6054 -3.0514 -2.2758 2.7181 6.047 4.4359 2.1075 0.7292 -3.7212 -5.1938 -5.9764 -7.3791 0.1687 1.4896 0.171 2.8184 -1.2262 1.9952 1.308 1.5171 -0.1757 1.9138 0.6358 -0.9798 -0.7592 0.6321 0.5708 -0.058 -2.3674 -2.147 -2.9511 -1.3974 0.6979 -1.9291 0.0723 3.0836 1.8097 1.5646 1.7274 0.2593 -0.5421 -0.1437 0.2754 1.6634 -0.4749 -2.9936 -2.6014 -4.0316 3.5091 3.0771 -2.0153 1.7443 -2.9687 0.6177 0.4395 -0.5079 1.4654 -1.4448 0.17 0.5821 -0.4509 0.5208 -0.314 -0.4504 1.4623 -1.0054 0.5054 0.4666 -0.5593 -0.304 -0.8776 0.6332 -0.0583 -0.6109 0.2397 -0.3572 0.4555 0.4578 1.5896 -1.47 -0.355 2.2689 -1.6549 1.0512 -1.5588 -0.5734 1.1764 -1.4173 1.2716 0.0411 -1.2042 -2.1503 -1.036 0.4933 -0.5787 0.8781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D2E8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.5554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 14996276968754232942 10730089 47 18409727370120619651 11089746 13 9295300434282568893 11796584 16 17632303405783013223 11991303 11 14273747273964555691 12107183 9 18055363448654922417 12236239 1 18411139173611515665 12596602 18 15554156064605638418 12617007 42 17530969111501486980 12633257 1 15697993072403388869 13533116 47 18272371996406218856 13685833 64 18411983559522685203 13955234 65 18200305666763897024 14251740 57 17775013328100248622 14251751 18 18341891870594668903 14347332 77 18410291385458136205 15183329 4 18343869909524976083 15250474 111 17917136329797415863 15352257 5 18410295848114098019 15419008 42 17770781213413537925 15475509 35 17989198265698983562 15799311 1 18341064007322414627 17844677 252 18411141338053577609 17857418 61 18202282502749705587 1813 80 18187645786543849988 1979834 28 17060059211932307702 20567600 234 11527937959424269635 20567600 247 18342452664564490079 20645477 70 18408321090685633936 21033648 29 14045474328138546377 21285901 2 18040714749648033508 21641784 216 15357689752445269669 220451 1 18201446925668533125 22224240 67 18200305654622747984 23522609 53 18194151609968270125 23569943 247 18115303346391659899 2838139 119 11025807508599105378 3004659 81 18342181059506664574 33382 64 18343584048806459608 338550 245 18340768268574756647 3411729 13 15553584366325510704 3421961 26 18341609322066129192 34797466 226 16732989760028632301 3680242 22 18272376325786559175 4073 2 18264210390623937731 4340502 62 17774431811250944368 439807 62 18261392217789241735 46194498 28 17749670787137838556 463206 1 18270959158340375022 465052 167 18273497862369944070 5104073 3 17917711279646563705 5326457 24 18343023298214027347 5718773 13 18191300469507553002 59682541 35 18200860822295733482 6025842 7 18337676420882583636 960060 61 18114472209994544300 9841814 1 16343701075350193104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.42 16.31 2.82 1.09 22.3 0.68 0.06 10.22 0.51 -3.44 -0.58 -0.55 -0.23 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.669 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 63 50 103 19 33 67 102 8 106 105 81 96 84 93 87 89 2 28 76 14 64 57 97 29 58 74 36 98 59 46 85 95 75 32 61 39 26 25 53 62 104 94 54 99 43 44 12 48 91 82 101 100 68 21 69 22 9 90 4 5 83 77 16 17 23 13 88 51 20 80 24 11 37 47 92 10 31 71 34 40 60 15 18 52 49 79 7 55 56 41 42 45 70 72 78 27 73 66 65 6 30 3 35 86 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.87 10 0.41 11 0.16 12 -0.15 13 -0.15 14 0.72 15 0.51 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 0.16 28 0.15 29 0.15 3 -0.62 30 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 5 -0.62 6 0.14 7 0.14 8 -0.14 9 -0.14 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 7 1 1 donor 1 4 donor 1 5 acceptor 4 1 2 3 14 cation 6 2 3 8 10 11 14 rings 6 5 16 20 21 22 23 rings 6 9 12 13 17 18 19 rings 23 0 0 0 0 0 0 0 1 9