2313552 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 16 9 9 9 8 8 8 7 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 1 1 1 1 1 1 1 1 2 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 26 27 27 28 5 6 8 16 29 29 29 15 10 13 15 19 39 11 15 30 12 31 32 14 33 34 14 35 36 37 38 17 18 20 40 21 41 23 24 22 42 22 43 26 25 44 27 45 28 29 46 47 48 28 49 50 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 10 8 15 11 30 2 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 2.8866 -6.0678 -4.8645 -4.1085 4.1936 2.253 -0.5531 1.8028 -0.9426 1.16 2.0066 2.4891 2.221 3.1476 -0.2063 2.9245 4.1302 1.7489 -2.2701 4.161 1.7798 2.9859 -2.8443 -2.9675 -4.153 3.0185 -4.276 -4.8687 -4.7867 1.0101 1.4596 2.89 1.6526 3.2032 2.7071 1.3226 4.0975 3.3943 -0.4881 5.0585 0.8035 5.1064 0.8573 -2.2867 -2.5787 2.2483 3.9829 2.8512 -4.8345 -5.8888 -0.3593 1.865 1.9197 2.8077 -0.9564 -0.2175 -3.4746 -1.1674 -1.3382 -2.4002 -3.642 -3.7481 -1.2635 -2.4524 -2.4849 1.225 1.7237 1.9485 -1.0536 2.9772 3.202 3.7162 0.1531 -1.9888 0.4326 5.0563 -1.7091 -0.4986 1.7274 -2.3126 -4.5533 -3.6094 -3.9888 -4.5749 -0.3476 -1.3671 -2.3162 -2.5331 -0.6087 1.1691 1.5608 3.3666 3.7676 0.8796 -2.9456 5.7164 5.5506 4.9529 -2.4334 -0.2991 1.2495 -0.0985 1.7051 -0.1303 1.1119 2.5386 -0.5049 0.1968 0.401 0.7298 0.4626 -0.9841 -1.2329 -1.4437 0.1315 0.4765 0.0077 0.3491 0.0019 -0.6034 -0.2623 -0.7385 0.3662 -0.745 -0.0278 -1.3924 -1.139 -0.7804 0.3551 1.8132 0.7324 1.1136 -1.6496 -1.072 -1.5769 -1.8533 -0.9189 -2.5089 0.9463 0.1019 0.7173 -0.9718 -0.363 0.9521 -1.0607 -0.9791 -1.2329 -2.4691 -1.725 -1.0967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00234D5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.1111 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18338816533110022206 10937287 8 18120091938299096488 11059048 146 18267599068133583465 11273773 38 18409731750903060340 11477941 20 16252799256809940420 11513181 2 18202566176559905111 12633257 1 18115569509492870194 12788726 201 16966032598419652610 13590594 115 17904768773678314210 13761468 95 17039269916773601684 13944108 23 18334859381170545124 14251764 38 18337390551563167023 14251764 75 18192440872922725025 15081414 286 18266745679611329898 15082195 135 18341596123942787383 15163728 17 18192445275368971246 151778 21 18408887364532733961 15210252 30 18263376810813009428 16988056 13 18266179431302705260 20567600 9 18410017654143696484 20764821 26 17976251344425155044 21033648 144 17896586470084273125 21860390 5 18341891866389405342 21864079 5 18409731802468573915 22907989 373 17547278369123466918 23559900 14 17916862413736331023 245318 6 17606688181906549293 26353 1 17627263090169076958 3103668 31 17113264334538981670 474 4 18409722989174979811 5048184 11 18340490066384068233 5081480 168 17841473338252303566 53794403 172 18408890646235752029 54076057 255 18045805397778321287 5895379 119 18343299254010232216 6086070 43 17827044391353226695 6371009 1 18194943356817775556 9981440 41 18193554699433282355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.26 10.96 6.02 1.37 13.65 1.93 -0.34 9.28 0.73 -5.36 1.99 -0.73 -0.17 -1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 43 174 32 89 117 80 5 20 47 122 180 70 77 94 149 104 83 159 176 105 6 130 73 115 154 82 132 25 92 119 173 13 142 96 153 160 127 27 30 72 143 7 133 139 125 147 171 102 35 148 157 112 54 162 16 14 138 88 28 79 136 164 177 57 120 29 165 78 50 169 86 179 129 103 51 144 40 108 22 85 150 58 53 134 31 155 135 84 110 113 131 59 141 126 114 12 91 100 98 178 168 109 38 99 175 65 166 107 46 116 68 49 63 152 151 41 145 123 67 101 124 81 146 48 8 74 163 39 95 106 24 37 170 121 66 33 140 118 45 55 3 76 44 42 2 137 158 90 17 60 19 21 26 69 36 161 11 52 23 71 34 4 56 167 172 97 111 10 93 18 75 64 128 156 9 87 62 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 16 17 18 20 21 22 rings 6 19 23 24 25 27 28 rings 6 8 10 11 12 13 14 rings 29 1 1 0 0 0 0 0 1 2