3718852 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 35 16 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 28 28 29 29 30 30 31 31 32 24 14 10 12 8 11 14 10 12 15 14 21 40 9 10 33 12 34 35 13 36 37 16 38 39 17 18 19 20 22 41 23 42 25 43 26 44 28 29 24 45 24 46 27 47 27 48 49 30 50 31 51 32 52 32 53 54 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 5 9 10 33 3 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 7.3984 -2.2466 0.849 3.2183 -1.0538 2.3985 -3.3727 0.2861 0.9052 1.1881 -1.19 2.3325 -1.7586 -2.1997 3.5699 -1.9271 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0.7273 -0.2795 -2.5815 -0.3227 -0.6874 -1.6917 -1.899 -0.3203 -0.3932 -2.6838 -2.7441 -3.8999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0038BEC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.2391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 15 17911772736200029089 11434127 23 17896342327433635522 11477941 20 18338249249113203636 11488393 25 17111572748874805523 12160290 23 18339917100698710905 12293681 160 17749661986960540187 12788726 201 18187917370521692065 12977781 61 17413835827249985954 133893 2 17690000459240099035 13690498 29 18271537424642727982 13761468 95 18052559680539105296 13911987 19 17822008757068513267 14114206 34 18113052748957267569 14556957 393 18114731686112042804 14910302 57 17775277283367106354 14930077 153 18334868215970462125 15198563 99 18411417311198282093 15219462 58 18187075170522003962 15276724 80 18338245873041652201 1813 80 18127112285967706899 19319366 153 17607223391736544601 21033650 10 18335699403916440570 21304303 282 17968087565309943497 21641784 216 18262222387707016293 21716022 299 17480583080931273791 22122407 14 13623823790555313774 23559900 14 16343134848379598379 24893989 43 16113370956307383093 255183 451 17982444108347729415 26353 1 18268414914714766069 3552219 110 16084509943838906603 3610482 184 17969525731336268644 437795 70 18270380764538788301 46194498 28 17917142918746518312 484985 159 16916798335658841175 497634 4 17203341025938888018 5081480 168 18045760529104208861 57527306 92 18186813465622270695 6608658 132 18261388931849136444 7808743 9 17970078759736485240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.66 12.6 5.33 3.23 23.67 9.81 1.13 -4.09 -11.13 -9.76 -3.01 -0.51 -2.57 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.015 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 77 90 180 85 195 21 178 53 129 124 127 19 142 104 50 95 11 88 47 136 170 186 184 192 117 89 37 26 138 9 63 83 25 174 34 125 87 155 169 73 122 181 49 128 62 70 116 105 173 145 29 172 16 81 7 121 78 46 188 36 94 164 185 43 111 115 103 152 158 147 66 74 191 98 193 118 15 24 58 76 20 93 123 153 64 6 159 119 45 157 179 176 52 168 54 171 156 61 72 75 18 56 165 99 40 41 101 107 97 68 71 114 33 131 80 13 166 182 150 96 102 190 32 133 151 8 65 175 30 55 148 69 23 2 31 3 22 79 167 84 17 141 48 177 92 110 113 135 146 59 39 60 189 163 51 149 183 144 109 27 130 143 154 82 139 120 42 100 162 44 5 38 160 161 140 187 112 106 134 35 10 132 12 137 14 67 86 57 108 194 126 91 4 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.11 10 0.57 11 0.3 12 0.57 13 0.14 14 0.5 15 0.12 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.24 7 -0.55 8 0.36 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 6 8 9 10 12 rings 6 15 17 18 22 23 24 rings 6 16 19 20 25 26 27 rings 6 21 28 29 30 31 32 rings 32 1 0 1 0 0 0 0 1 8