REMARK Name = BDB027495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.040 0.080 -0.956 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.349 1.205 -0.167 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.585 1.157 0.481 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.474 0.130 0.432 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.152 -0.945 -0.315 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -0.953 -0.995 -1.019 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.138 -2.044 -0.322 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.901 -2.326 0.828 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.823 -3.370 0.837 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -5.523 -3.622 1.952 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.013 -4.150 -0.294 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.901 -5.155 -0.284 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.288 -3.892 -1.449 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.357 -2.846 -1.462 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.526 2.289 -0.109 0.00 0.00 -0.314 N ATOM 16 C LIG 1 0.959 2.886 1.200 0.00 0.00 +0.199 C ATOM 17 C LIG 1 0.172 4.163 1.644 0.00 0.00 +0.082 C ATOM 18 C LIG 1 0.060 5.137 0.462 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -0.515 4.453 -0.778 0.00 0.00 +0.020 C ATOM 20 C LIG 1 0.346 3.265 -1.199 0.00 0.00 +0.106 C BRANCH 17 21 ATOM 21 N LIG 1 -1.177 3.957 2.196 0.00 0.00 -0.325 NA ATOM 22 H LIG 1 -1.488 4.788 2.697 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -1.140 3.211 2.899 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 16 24 ATOM 24 C LIG 1 1.105 1.881 2.347 0.00 0.00 +0.327 C ATOM 25 O LIG 1 0.279 1.625 3.215 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 2.308 1.259 2.349 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 2.249 0.587 3.062 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 16 24 ENDBRANCH 2 15 BRANCH 1 28 ATOM 28 C LIG 1 1.259 -0.050 -1.719 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 3.867 -3.720 0.074 0.00 0.00 +0.147 A ATOM 30 C LIG 1 3.503 -2.379 -0.141 0.00 0.00 +0.147 A ATOM 31 N LIG 1 4.044 -1.184 0.294 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 3.272 -0.256 -0.233 0.00 0.00 +0.202 A ATOM 33 N LIG 1 2.254 -0.796 -0.975 0.00 0.00 -0.310 N ATOM 34 C LIG 1 2.405 -2.157 -0.958 0.00 0.00 +0.166 A ATOM 35 N LIG 1 1.659 -3.084 -1.586 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 2.106 -4.328 -1.310 0.00 0.00 +0.225 A ATOM 37 N LIG 1 3.151 -4.693 -0.536 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 4.944 -4.098 0.866 0.00 0.00 -0.341 N ATOM 39 H LIG 1 5.632 -3.360 0.980 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 5.281 -5.023 0.626 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 8