53348007 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 16 16 17 18 18 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 13 14 15 19 8 19 30 10 15 33 9 11 8 9 16 18 15 11 20 22 14 17 24 17 19 25 21 31 32 23 34 26 35 23 36 27 37 39 28 38 29 40 27 41 42 29 43 44 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 2.0403 -3.5949 1.1969 -0.197 -3.0006 -1.872 -2.6124 -1.4825 -2.4961 -2.3428 -1.7751 4.4497 2.2337 3.7428 -3.0957 -3.8856 3.5579 -1.6258 1.0273 -2.2504 -4.0289 -1.1039 -2.8991 5.8643 4.4065 -1.579 -1.0055 6.5255 5.8022 -0.1486 -4.7761 3.8897 -3.3956 -0.8083 -2.6923 -5.0203 -0.6534 6.4447 -3.0124 3.8484 -1.5014 -0.4819 7.6113 6.3252 -0.179 0.0053 3.5706 1.6853 -2.0647 -0.7404 1.4182 2.2293 -0.0461 -2.807 -2.1319 0.7574 1.5033 -0.4426 -0.6924 1.9834 1.8719 3.6056 2.3619 -4.1956 3.3599 -2.8718 4.1711 0.7082 -1.6747 -4.9218 -4.2608 -0.5123 -1.6902 0.6764 1.3643 2.897 -2.5554 4.3048 -4.7171 3.7998 -2.3703 1.6227 5.2425 -2.6017 -6.002 -4.8268 -0.537 -2.6347 0.1422 2.1994 -0.3035 -0.1309 1.385 -0.8129 -0.0974 -0.2019 0.0893 0.401 -0.6794 0.0855 -0.0526 0.2117 1.328 -0.1681 -0.0662 -0.3769 -0.1838 0.5153 -0.343 -1.6581 -0.4475 0.1228 0.3726 -0.4666 -1.5521 0.2822 0.4056 -0.0132 -0.0952 -0.1804 2.1819 -0.4735 1.3599 -0.3998 -2.5112 0.0275 -0.5856 0.4698 -0.3859 -2.3171 0.3094 0.5292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E06A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 125 15691205976425553302 10462674 296 17696467756818833286 10483366 6 18269534153633956639 107951 10 17749956523159813553 10940486 97 18333736819012136044 11014199 57 18122341552127616814 11513181 2 18127683838508943102 11524674 6 18129653080981867108 11552529 35 17915462911564228618 11720765 8 17124202758145194703 12107183 9 17835819851975335819 12156800 1 15943507284313714537 138480 1 16898206435740802375 14117953 113 18341618157093620775 14251757 5 18412823573516071008 14659021 117 18267843134002668176 14844126 61 18408599283901161952 14866123 147 18411696587077545263 152267 14 18267302213073593110 15230672 131 18192999210893764502 15320294 125 17825093819492748482 15320467 1 18410009974811346682 15400415 2 18194397797862747124 15439362 3 17544753426854994237 15927050 60 17981039714076358181 15961568 22 16681743369641722667 16110190 28 18340215180066148026 16628084 112 18263911186238864423 16719943 64 18266735779806703662 16728300 4 17968933072635599211 16994733 274 14691474754161364227 19319366 153 17532092687867387282 20775438 99 17263515244749257957 20775530 9 17980757456856365186 21033648 29 18129083559813437928 21133410 171 17329085642811839074 21133410 52 16398857265121185956 21133665 82 18124031222859455894 21344244 246 18051960434591999549 229767 44 18340499910448747339 23559900 14 18409721847215456232 23728640 28 18410852149093589465 238918 7 18198069088155741175 3298306 158 17979074881821482087 3383291 50 18410283701708753435 3882209 13 17620713569763808110 4073 2 18334294237427215080 44880168 125 17559979743122670734 4616759 239 18058712660268690320 463206 1 17685494647246290882 5080951 261 17969476279156843800 5085150 59 18194945375415241275 508706 21 18272094898470967550 5265222 85 18266746788024856588 5309563 4 17761775469762546670 532947 4 17836365947832645165 5364581 5 18197476611046556632 5385378 56 17837214766831871281 56633871 153 18195254531841731883 613672 6 17762873856008579826 9981440 41 18193278499172068609 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 11.1 6.6 1.13 21 3.86 -0.17 -1.77 -2.29 -8.16 1.9 -1.11 0.88 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1279.179 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 19 16 8 26 25 21 24 34 33 30 13 20 35 29 14 31 28 37 27 23 6 7 17 15 4 32 18 36 11 9 22 5 12 3 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 0.12 11 0.18 13 -0.05 14 0.04 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 0.71 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 28 -0.15 29 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.63 7 0.09 8 0.12 9 0.36 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 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 5 1 12 13 14 17 rings 6 10 11 20 22 26 27 rings 6 12 14 24 25 28 29 rings 6 5 6 9 10 11 15 rings 6 7 8 16 18 21 23 rings 29 0 0 0 0 0 0 0 1 10