40651880 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 16 8 8 8 7 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 2 3 3 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 23 23 23 24 25 7 11 13 23 21 39 21 7 12 7 8 9 10 26 21 27 28 13 14 12 15 16 17 20 29 18 30 19 31 22 32 19 33 34 22 35 36 24 37 38 25 40 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 3 1 6 7 9 8 10 26 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 1.4086 -2.9002 2.3835 1.8082 1.1401 -0.1238 0.7626 -1.4372 0.3727 -2.1076 2.2837 2.0127 -2.8106 -2.0327 3.1479 2.6298 -3.4387 3.7454 3.4911 -2.6609 1.5752 -3.3639 -2.376 -1.9359 -1.5741 -2.0573 0.6398 -0.3979 -1.4886 3.351 2.4379 -3.9984 4.4175 3.9648 -2.6028 -3.8547 -1.5309 -3.1616 3.1599 -1.2521 -0.2175 0.0444 -4.3419 -3.2014 0.1681 -1.6926 -0.5961 -1.6231 -3.0824 -0.3858 1.0923 1.1415 0.3992 0 2.0102 2.1459 1.5701 2.9941 3.0629 1.1708 -3.5161 1.9559 0.9639 0.2577 -0.3199 -2.5152 -3.0549 -3.8518 -0.6005 1.9625 2.2088 2.1879 3.7144 3.8351 1.4712 2.8665 1.5224 1.6817 -4.6364 -0.8328 1.4615 1.1957 0.1769 -1.699 -1.0745 -0.1711 -0.0763 -0.6097 0.2756 -1.0317 0.7604 -0.6104 -0.1179 -2.37 1.3788 -1.3873 -0.5424 0.5871 -0.7782 -2.7946 -0.5401 -1.8808 2.1509 3.3545 4.3426 -0.6408 1.338 0.1518 -3.0952 2.4443 -2.4547 0.1545 1.0461 -1.3781 -3.8367 -2.2119 1.729 2.4129 -0.3454 5.2186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026C4C6800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17904245616443643348 11552529 35 15720791540368446640 11582403 64 17244941044128473989 11640471 11 17988065721778297157 12156800 1 15679783145196345113 12160290 23 17694783317472665742 12633257 1 16153697735040287133 12788726 201 17473508805711745710 13009979 54 16987138428220554175 133893 2 18270405975168679050 13681431 1 18054506907284347198 15664445 248 14834400390524295441 1813 80 17554607296916957630 18981168 100 18408892819188263637 20600515 1 17696732386015851991 23419403 2 17682155151201481370 266924 78 18342748377188735187 469060 322 17248366237343887562 57527585 103 17339842289297669992 81228 2 17473548430900494886 9981440 41 18264467633131601913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 495.75 6.1 4.2 3.34 2.12 4.87 -3.92 -6.41 0.54 3.68 2.11 -3.18 -0.33 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 137 13 26 143 107 152 124 88 89 130 30 31 128 38 114 134 77 147 54 131 63 125 132 25 118 120 111 46 27 141 144 21 127 129 52 138 40 60 149 135 79 87 113 106 94 99 101 133 5 105 110 123 59 70 76 97 32 69 75 39 55 117 140 103 112 108 145 121 73 48 150 22 10 11 82 71 44 19 109 151 96 42 66 100 136 41 15 102 65 84 29 14 35 119 72 9 139 8 47 126 74 62 56 67 95 83 33 49 20 45 86 142 146 116 6 78 34 16 17 64 92 43 115 91 28 53 3 104 24 98 57 23 122 148 36 90 2 93 81 80 58 61 4 51 68 37 85 50 7 18 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.03 11 0.04 12 0.23 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.66 22 -0.15 23 0.48 24 -0.2 25 -0.18 26 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.5 4 -0.57 40 0.18 5 -0.57 6 -0.09 7 0.33 8 -0.18 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 21 anion 5 1 5 7 11 12 rings 6 10 13 14 17 20 22 rings 6 11 12 15 16 18 19 rings 25 0 0 0 1 1 0 0 1 1