3035211 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 16 16 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 15 15 15 14 15 14 7 9 19 8 14 23 6 8 9 7 10 11 16 17 18 12 20 13 21 13 22 24 25 26 27 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 4.0792 4.1403 -2.1173 1.9549 -0.3329 -1.3296 -2.4389 1.0139 -0.8467 -1.3949 -3.6148 -2.5646 -3.6563 3.2963 3.8113 1.3605 1.0159 -0.4238 -2.7311 -0.5527 -4.4651 -2.6205 1.6171 -4.5549 2.7425 4.3135 4.2206 0.4116 -0.4211 -1.8102 -0.4445 -1.0484 -0.033 -0.5364 -0.9692 -2.1285 1.2702 0.2011 2.0195 1.4912 -0.1877 2.1854 -1.9604 -0.3243 -3.0948 -2.4212 1.6979 -0.2093 3.0253 -0.252 2.0908 2.4038 2.5368 2.726 1.3159 -1.5708 0.7982 0.0778 -0.2799 -0.2963 0.3867 -0.8813 0.4001 -0.8284 0.5649 -0.6577 0.0285 -0.1446 1.087 -1.1955 -1.7668 0.6374 1.319 -1.3648 1.099 -1.0655 1.017 0.1494 1.0146 0.1818 1.9444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E504B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.9205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413670218859736340 10764073 3 9937108688576314141 11132069 177 18408324380366793117 11543360 7 16845277333417671853 11615756 256 18272939336212167384 122479 349 18341888597745063304 12824470 246 14997707596780384291 13897977 58 17895492378710454004 14178342 30 18114456877130732850 14420673 8 17753319877980496570 15806764 133 18129123219736016748 16945 1 17969806123949694999 17846911 113 18335137553564389021 18186145 218 17988927738873108034 20645477 56 18411984667439533630 20645477 70 17131843036560258958 20671657 53 12895058600939601026 21486144 27 18131633387454511268 21524375 3 18264203604412176927 23402539 116 18336541703413248103 23500284 214 18341891874662685544 23503958 25 18410020957047432264 23557571 272 18339943574724297871 23559900 14 18336276626400049886 27216 239 18269826674322105000 2748010 2 17681850505461686871 3082319 5 14117517649435763702 6049 1 18271820055055181678 633830 44 17703510995459408836 7097593 13 17604414212019944122 7364860 26 17904481801207060175 90316 7 17458054945949020212 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.43 8.42 2.14 1.24 5.8 0.4 -0.11 3.49 0.89 -0.57 0.3 1.24 0.09 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 624.224 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 76 106 137 54 4 143 103 132 111 25 93 28 8 57 130 108 51 44 65 75 102 53 121 43 58 113 85 71 73 136 9 127 101 18 109 89 83 24 63 21 140 38 17 56 82 92 116 129 118 32 119 40 34 123 146 99 95 114 27 36 145 117 142 15 16 84 144 94 110 52 100 135 107 14 33 81 22 122 74 29 112 69 104 12 88 42 50 19 6 30 97 80 90 20 66 87 60 133 126 105 49 41 124 148 55 26 11 59 62 141 98 138 139 115 47 1 31 10 13 3 79 5 7 45 67 125 78 86 68 72 37 35 128 64 39 70 134 120 91 23 96 147 131 46 48 61 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.37 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.58 15 0.23 18 0.15 19 0.27 2 -0.38 20 0.15 21 0.15 22 0.15 23 0.37 24 0.15 3 0.03 4 -0.73 5 -0.18 7 -0.15 8 0.48 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 5 3 5 6 7 9 rings 6 6 7 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 2