443200 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 11 11 12 13 13 14 16 18 19 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 29 30 30 32 32 33 33 34 34 35 35 35 36 36 7 10 14 15 9 10 16 17 8 18 19 20 26 27 24 44 25 45 28 29 34 32 56 31 33 57 58 61 62 63 27 30 31 31 37 37 59 60 25 26 38 27 39 28 40 41 42 43 32 33 35 36 46 34 47 48 49 50 51 52 53 54 37 55 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 24 5 25 26 38 1 1 25 6 27 24 39 2 1 26 4 24 28 40 1 1 27 4 21 25 41 1 1 29 8 33 32 35 2 1 32 11 29 34 47 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -3.6454 -2.2852 3.2051 -2.0957 -4.0279 -1.6149 -3.795 2.57 -0.6995 -2.42 1.7353 0.6092 4.3258 -3.0185 -4.9055 -2.9211 -2.8986 4.7473 2.5971 3.009 0.0533 2.3158 4.0603 -3.1466 -1.7185 -3.0928 -1.3467 -2.6737 2.6822 0.5079 0.9796 1.6174 4.1158 0.1777 2.4805 1.7886 2.728 -3.501 -1.0879 -4.0453 -1.6347 -2.3205 -1.8601 -4.9243 -1.9715 -0.204 1.7892 4.3359 4.8543 0.0434 -0.1024 2.4853 3.2675 1.5386 2.1499 1.0498 5.2464 -2.9579 4.737 4.4112 -2.5848 5.3871 2.8039 -2.0489 -2.8359 -1.9781 2.6976 2.9601 2.9067 -0.4999 -0.9848 -3.0639 -2.6104 -2.8195 4.9315 -2.1342 -1.9823 -2.8579 -4.3079 -1.7524 -1.4947 -1.4461 -3.4412 3.1066 3.9232 2.8846 1.883 2.2564 1.7516 3.161 0.3649 -1.3492 2.1117 4.0361 -2.4287 -1.8605 -1.9759 -0.0671 1.9856 2.9792 0.9937 1.3597 2.0325 4.2005 0.413 -0.042 2.6894 2.303 1.4021 -3.3405 -2.7911 -1.1115 -1.6657 -1.1542 -0.2531 0.6626 0.4272 1.2184 -3.487 -2.4319 -2.8079 3.5408 2.1614 -5.0527 -2.0111 -1.9367 1.4804 -1.0071 1.6163 1.0677 -1.2099 -2.4798 1.0363 0.5171 -1.2015 0.5878 -2.5459 -1.0554 -2.4787 2.9705 1.3743 -1.2213 -1.8451 1.6728 3.0172 1.3461 0.2434 0.0503 1.1844 -0.8928 -1.2298 0.6232 -0.0677 1.0927 -0.8634 1.0951 -0.2939 -1.1768 -1.0978 -0.9216 -1.6797 1.4374 0.8552 -1.4205 -1.2547 1.0869 -0.2654 2.1284 0.4865 -0.9471 -3.1535 1.4908 -0.6025 -0.5722 -0.792 0.1188 -1.5873 -2.7581 -1.455 -1.4203 2.1076 -2.7201 -2.5749 3.4967 0.8098 1.8038 -0.6788 2.2076 3.841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C34000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.9636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 111.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17895494586329171978 11513181 2 17129039436111905119 12156800 1 16536436487180630077 12553582 1 17980207383146526952 13122387 1 18052823550449604869 14725015 67 17329713115867835787 15274700 242 17902482095453895504 16120349 306 17623851635867429465 19319366 153 17243021142107023265 20764821 26 18342727529259088765 21792965 11 16879601951722087754 35225 105 18116992178823737291 469060 322 18272356556632201943 6287921 2 17985002623816436687 66674814 147 17694732503545801901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.27 8.14 7.04 2.52 0.5 3.63 0.31 -4.71 1.82 -0.7 -1.36 0.64 -1.59 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1312.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 137 134 7 74 60 77 41 21 62 131 120 114 79 2 28 124 9 33 135 53 116 118 6 58 16 42 17 129 110 48 117 94 15 78 75 67 25 126 106 107 66 36 109 81 95 88 125 99 31 43 73 57 130 105 26 96 115 49 70 90 11 111 98 44 51 103 14 87 22 56 86 122 61 50 84 69 72 37 104 68 97 108 4 34 30 46 47 101 40 113 5 128 83 54 27 52 19 80 112 29 119 85 55 65 45 127 13 89 38 138 10 64 18 35 121 91 39 82 93 24 102 8 136 76 123 71 20 133 32 63 23 12 100 59 3 92 132 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 1.51 10 -0.54 11 -0.68 12 -0.57 13 -0.68 14 -0.77 15 -0.7 16 -0.77 17 -0.7 18 -0.77 19 -0.77 2 1.51 20 -0.7 21 -0.47 22 -0.66 23 -0.85 24 0.28 25 0.28 26 0.28 27 0.58 28 0.28 29 0.28 3 1.51 30 -0.04 31 0.84 32 0.28 33 0.28 34 0.28 36 -0.14 37 0.49 4 -0.56 44 0.4 45 0.4 46 0.15 5 -0.68 55 0.15 56 0.4 57 0.4 58 0.5 59 0.4 6 -0.68 60 0.4 61 0.5 62 0.5 63 0.5 7 -0.55 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 22 donor 1 23 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 4 3 18 19 20 anion 5 4 24 25 26 27 rings 6 21 22 30 31 36 37 rings 37 6 6 0 0 0 0 0 1 3