439653 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 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 17 23 16 40 20 44 22 24 6 8 12 7 11 25 10 13 9 26 27 10 28 29 15 14 30 31 32 33 34 16 35 18 19 17 36 17 20 37 21 38 22 22 39 41 42 43 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 6 5 11 7 25 2 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 3.9027 3.6295 -1.57 -3.9562 -0.4321 0.3278 1.2868 0.3639 0.7253 1.4722 -0.6872 -0.9297 2.0445 -1.5534 2.3394 2.9183 3.0586 -1.1571 -2.7466 -1.9628 -3.5522 -3.1605 3.3599 -3.7213 0.9512 1.2695 -0.2163 1.3412 -0.1792 -1.3178 -0.1851 -1.597 -1.5229 -0.1127 1.9615 2.4618 -0.2458 -3.0741 -4.4856 4.2108 4.1625 2.5741 2.9605 -0.7139 -3.8864 -4.4268 -2.7031 -1.9385 -1.1896 -2.9588 -2.2821 2.8622 2.2679 1.1425 2.93 1.5205 0.7883 1.7412 4.2046 0.4742 0.6703 -0.2595 -0.557 -0.9302 -0.6606 1.0154 -1.6574 0.0189 -1.3175 -3.2574 -2.6275 3.0459 3.5336 3.4038 1.5919 0.954 2.5502 1.3525 4.1957 4.603 4.9064 0.759 -0.5439 -0.9405 2.0493 0.2905 -1.8475 -3.9518 -3.3271 -3.538 -3.0033 -1.7612 -3.4142 -3.0069 -0.7588 1.9019 0.7518 -0.5016 -0.4378 0.6952 0.298 -1.6689 -2.1264 -1.0496 1.728 -0.1129 1.2756 1.1368 -1.3916 0.9271 -0.4053 1.2186 0.5105 0.6678 -0.0401 0.0387 -0.7918 -1.8653 1.1582 -1.5192 -2.4706 -3.0308 -2.3806 2.117 2.6231 0.7534 -0.9442 0.0903 2.3219 -2.4343 1.7374 0.4516 -0.5258 1.4833 -1.0544 -1.5507 0.188 1.2113 -2.5139 -2.1461 -1.9973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B56500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18044664087507812392 11221954 11 11350320080898952550 11578080 2 18115010957713372524 11582403 64 16113101386615687800 12156800 1 16404440082096482391 12403259 327 16915394190479496562 12422481 6 17325511912008838761 12553582 1 18335998535324441386 12633257 1 17201372762665149418 12788726 201 18190187797355819448 13004483 165 18337111159455879308 13681431 1 18116441512413420908 14863182 85 17909827978833134528 16752209 62 18045506304882899896 16945 1 18265617580597258352 18981168 100 14202229617308450441 20600515 1 18114168774750062802 20602899 9 17620752786777852576 20626108 58 18198613509746782771 20775530 9 18412548716747035527 21344244 181 17766540371279519333 21452121 199 18337105782183386768 21864079 5 11241964901976929899 23419403 2 17767076069201457281 23559900 14 18200313209047708616 238 59 17616537697467863007 26353 1 18040438797524505516 2637199 183 11170176619314999451 3027735 51 17905317438702280359 404807 78 15953557271305683639 463206 1 18129099103268725487 57527585 21 11532210699895910923 5845 1 7812897114727499217 81228 2 18261116205947459680 90525 40 17463431416322843488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 6.33 4.3 1.83 0.19 1.24 0.32 -7.03 0.69 1.03 1.34 -0.39 0.18 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1000.859 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 7 25 20 23 13 4 11 10 24 14 16 18 12 2 15 9 19 17 1 22 8 21 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.15 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.45 44 0.45 5 -0.81 6 0.41 7 -0.14 8 0.27 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 6 14 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 7 10 13 15 16 17 rings 24 1 1 0 0 0 0 0 1 26