REMARK Name = BDB039985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.429 -0.561 1.127 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.623 -0.363 2.028 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.630 -0.055 3.206 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.870 -0.606 1.291 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.172 -0.528 1.748 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.204 -0.800 0.840 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.884 -1.144 -0.496 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.552 -1.222 -0.945 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.552 -0.944 -0.019 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.068 -0.936 -0.189 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.176 -0.562 0.615 0.00 0.00 -0.035 A ATOM 12 C LIG 1 2.779 -0.679 0.405 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.818 -0.421 1.403 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.283 -0.024 2.658 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.648 0.117 2.903 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.575 -0.148 1.897 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.239 -0.883 -0.543 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.508 -1.703 -0.166 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.367 -2.504 -1.374 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.959 -2.143 -1.417 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 5.505 0.348 -1.433 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 8.388 1.011 -2.412 0.00 0.00 +0.151 C ATOM 23 N LIG 1 7.716 1.597 -1.283 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.449 1.331 -0.827 0.00 0.00 +0.134 A ATOM 25 N LIG 1 6.222 2.091 0.225 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 7.347 2.839 0.471 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.234 2.535 -0.445 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -2.215 -1.573 -2.368 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -3.292 -1.907 -3.129 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.594 -0.550 -3.017 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.357 -2.629 -2.447 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.652 -0.721 1.278 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -6.396 0.314 0.553 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -7.829 0.266 0.858 0.00 0.00 +0.089 C ATOM 35 C LIG 1 -8.343 1.586 0.283 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -7.135 2.531 0.394 0.00 0.00 +0.021 C ATOM 37 C LIG 1 -5.989 1.673 0.916 0.00 0.00 +0.085 C BRANCH 35 38 ATOM 38 C LIG 1 -8.802 1.465 -1.171 0.00 0.00 +0.113 C ATOM 39 CL LIG 1 -10.307 0.516 -1.301 0.00 0.00 -0.125 Cl ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8