51114062 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 48 16 8 8 7 7 7 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 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 21 21 22 22 23 23 24 24 25 25 27 27 27 19 20 14 26 27 7 10 14 17 20 20 21 41 8 11 28 9 29 30 10 12 13 31 32 33 15 34 16 35 18 16 17 36 19 37 38 39 40 22 23 24 42 25 43 26 44 26 45 46 47 48 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 4 8 11 28 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 38 39 40 41 42 43 44 45 46 47 48 1.6423 -4.3309 6.6384 -4.7949 1.2722 3.5337 -5.7096 -4.7974 -3.4851 -3.5046 -6.5745 -2.3332 -2.3584 -5.1171 -1.1813 -1.1939 0.0291 -6.5543 0.0274 2.1968 4.3348 5.7268 3.7171 6.5009 4.4911 5.883 5.9416 -6.3614 -5.1399 -4.7059 -7.2086 -7.2313 -5.9588 -2.3542 -2.3332 -0.3 -6.6369 -7.1965 -6.8937 -0.8002 4.1312 6.2212 2.6412 7.5847 3.9473 5.3375 5.3521 6.6967 3.8195 -3.1875 -2.6892 -0.9939 1.2657 1.9543 0.0897 1.2102 0.8629 -0.4297 0.6186 1.6338 -0.9792 -2.3209 1.0931 -0.2045 1.866 -2.7083 3.2425 2.1989 0.7563 0.847 -0.4924 -0.3107 -1.6502 -1.5593 -3.9325 -0.2856 2.2137 1.1353 1.4425 -0.1548 0.9872 2.6201 -1.974 -0.634 -3.8002 -2.3146 -2.3651 3.9355 2.7782 1.8134 -0.6175 -0.2339 -2.5874 -4.0051 -4.1143 -4.7235 -0.2408 -0.5384 0.1962 0.1009 -0.0877 -0.11 0.5696 1.1119 0.4842 -0.0471 -0.5804 0.4703 -0.6025 -0.1514 -0.0997 -0.6302 -0.1355 0.1022 -0.2197 -0.1366 -0.0296 -0.0235 0.0406 0.0525 0.1166 0.1225 0.2654 1.3648 0.8429 2.2012 -0.2359 -0.9847 -1.4085 0.9237 -1.0298 -1.0782 0.0912 -0.6872 1.0812 -0.2816 -0.1547 -0.0779 0.0389 0.0566 0.1683 1.1761 -0.6397 0.319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030BF04E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.2176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.682 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17842259643891260463 10939801 23 18200874106223131084 117089 54 18336556026312094083 11756154 67 18339647741951485054 11963148 33 17549821535646025951 12107183 9 18341342097954749225 12166972 35 17821733814936909342 12422481 6 17346599643032994838 12596602 18 17846784039654988104 13073987 5 18270965781638998281 13533116 47 18195528314442168913 13551218 46 18411983529304770780 13782708 43 17821726165109544251 13911852 28 18410009923075949764 13989917 61 18264491870001695234 14211702 104 18338807826510316123 14251764 30 18410290281598455962 14420673 8 18339365171346481515 14866123 147 18195811760761844193 15042514 8 18266459794031169876 15361156 5 18041289841078504333 15927050 60 17693939996570577652 16120349 21 18198350546037017512 16728300 4 18272088318781451919 16992752 21 18339935831710484316 16993089 31 17313401049622341619 17492 89 18194402423515488579 17857418 61 18411702105688501501 1813 80 17821729442539551724 1979834 28 17346328089567985230 20028762 73 18411417268438830546 20982279 24 17822868606033749555 21130935 74 18342177790630279731 21267235 1 18411426111517451908 21585483 132 18267285681676970959 21682296 61 18408608063136087467 22950370 63 18410295800631768936 23522609 53 18121252893772168644 23559900 14 18340198691808492297 24893989 43 17555743457917623350 3004659 81 18040716957419446156 314194 84 18335431196347291568 32027 91 18411971464573311945 335352 9 18411136940318140741 3421961 26 18339922718653570392 3472631 163 8142095264138869368 4073 2 18116155656464268104 44880168 125 17202761489476177654 46194498 28 17313382396236671876 465052 167 18343305881534978156 5104073 3 17916595361618295737 531348 171 18334575720909431453 559249 180 18411981391012340127 56633871 153 18341052917320840714 7970288 3 18410008810959352202 9555976 147 17703803509177213193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 19.34 4.31 0.75 4.99 0.94 -0.04 17.37 -1.37 3.03 0.16 -0.5 -0.06 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.237 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 46 15 87 2 61 71 14 73 30 58 25 84 39 76 10 5 45 36 72 50 26 77 7 9 85 3 68 23 66 37 51 83 40 75 18 13 38 63 88 53 47 52 41 28 31 32 43 78 67 48 17 90 22 79 4 33 65 6 55 49 69 70 11 19 16 62 24 12 80 35 64 59 34 74 82 60 44 27 8 89 21 81 86 42 29 56 20 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.17 18 0.06 19 -0.11 2 -0.57 20 0.46 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.48 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.58 7 0.3 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 5 6 20 cation 5 1 5 17 19 20 rings 5 4 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 9 10 12 13 15 16 rings 27 1 0 1 0 0 0 0 1 2