57274931 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 17 17 9 9 9 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 14 14 15 16 18 19 19 19 20 21 22 22 22 23 23 23 25 26 26 26 27 27 27 16 20 18 25 25 15 19 17 25 24 26 24 11 17 23 13 13 14 18 16 15 28 20 17 21 22 29 30 21 33 24 31 32 34 35 36 39 27 37 38 40 41 42 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 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 -1.8525 3.7761 -1.0798 -6.2737 -4.5389 2.601 -4.9921 4.7654 6.0842 -4.0365 -2.8642 -0.5986 -1.9913 0.3433 1.6971 -2.6014 -3.9337 -0.1867 2.6606 2.1089 1.167 4.0635 -5.2422 5.1025 -4.9928 5.6624 5.1522 0.0257 1.9564 2.3641 4.352 4.1071 1.4718 -5.5131 -5.0429 -6.0479 5.7192 6.6592 -4.4183 4.1482 5.0748 5.8168 -1.8517 2.2122 2.7602 -2.3618 -3.1786 0.2135 -0.9643 -1.5495 -0.5098 1.1591 1.8155 1.1855 0.8619 0.5455 0.8564 -0.3935 -0.1668 2.1367 -1.2033 1.8077 2.4479 -1.7014 1.8803 -1.1687 -2.089 -1.1228 -1.6214 -0.1832 -1.636 -1.5323 -1.3635 -2.7954 3.1912 2.5034 2.5014 1.1785 -0.0293 -1.5355 -1.918 -1.2315 -2.7136 -1.3142 0.4136 0.3739 1.6548 1.0172 -0.0086 -1.5433 -0.2406 0.4762 -1.1055 -0.5627 -0.5326 -0.0614 -0.1967 -0.867 -0.7389 -0.0138 -0.2591 0.8721 -1.4348 0.1946 1 -1.7547 -0.8981 -0.7917 0.6581 1.5068 2.8421 -1.6098 -2.1546 -0.4304 -2.7571 -1.7446 1.7321 -0.0422 -1.7754 -1.1241 1.5166 1.3154 1.5742 3.0399 2.8419 3.6543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0369F23300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 10159693616883316562 11796584 16 18335138648591054644 11809386 21 18040435486748265459 11963148 33 17977941620404926294 13782708 43 18335983155568923591 14251751 18 18261106361676578122 14747281 78 11892429277073901731 15183329 4 17968096378461450765 17980427 23 11887951052012641625 1979834 28 17489594476100050470 20511986 3 17749381551919984414 20567600 70 18412265064516745962 20626108 58 18186520982380649406 21033648 29 16629101175828754618 21033650 10 17458345208845939381 21065201 7 18260260872143416741 21781051 124 17023476369012761203 23559900 14 18413106151925272100 3004659 81 18335707126536748732 316301 35 18264771132879967451 3411729 13 18339634659929747496 439807 62 18040156236427672115 5104073 3 18342740736642551593 613672 6 18201995482727447628 8863177 126 18268156529345472103 9709674 26 18265617761323033437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.13 14.4 3.23 1.67 0.41 0.08 0.59 10.12 1.6 2.09 1.04 -2.9 0.61 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 36 41 59 47 24 30 48 44 21 50 37 52 32 31 26 2 61 63 42 45 43 3 7 16 15 9 22 14 34 33 51 6 29 13 40 17 39 38 35 58 10 27 62 19 11 56 5 49 57 4 53 54 12 28 46 60 25 8 23 18 55 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.12 10 0.31 11 -0.71 12 0.05 13 0.23 14 -0.15 15 0.08 16 0.12 17 -0.09 18 0.19 19 0.28 2 -0.18 20 0.18 21 -0.15 22 0.06 23 0.26 24 0.66 25 0.96 26 0.28 28 0.15 3 -0.19 33 0.15 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.43 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 11 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 10 11 13 16 17 rings 6 12 14 15 18 20 21 rings 27 0 0 0 0 0 0 0 1 1