REMARK Name = BDB016932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.765 -0.564 0.480 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.762 -0.367 -0.475 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.621 -0.188 0.241 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.805 0.095 0.015 0.00 0.00 +0.162 C ATOM 5 N LIG 1 1.301 0.089 1.431 0.00 0.00 -0.236 N ATOM 6 C LIG 1 0.226 -0.078 2.365 0.00 0.00 +0.273 C ATOM 7 O LIG 1 0.259 -0.064 3.585 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.949 -0.263 1.552 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.274 -0.467 1.717 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.671 0.077 1.674 0.00 0.00 +0.150 A ATOM 11 N LIG 1 3.469 -0.009 0.653 0.00 0.00 -0.148 NA ATOM 12 N LIG 1 4.789 -0.024 0.979 0.00 0.00 -0.190 N ATOM 13 C LIG 1 5.337 0.035 2.242 0.00 0.00 +0.181 A ATOM 14 N LIG 1 6.650 -0.017 2.155 0.00 0.00 -0.127 NA ATOM 15 N LIG 1 6.979 -0.112 0.823 0.00 0.00 -0.126 NA ATOM 16 C LIG 1 4.459 0.139 3.353 0.00 0.00 -0.001 A ATOM 17 C LIG 1 4.953 0.229 4.774 0.00 0.00 +0.048 C ATOM 18 C LIG 1 5.857 -0.115 0.127 0.00 0.00 +0.221 A ATOM 19 C LIG 1 3.137 0.161 3.091 0.00 0.00 +0.053 A BRANCH 18 20 ATOM 20 C LIG 1 5.702 -0.204 -1.333 0.00 0.00 +0.410 C ATOM 21 F LIG 1 4.899 -1.243 -1.700 0.00 0.00 -0.200 F ATOM 22 F LIG 1 5.129 0.916 -1.854 0.00 0.00 -0.200 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 1.042 1.431 -0.677 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.489 2.631 -0.192 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.723 3.841 -0.851 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.516 3.867 -1.995 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.802 5.357 -2.804 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 2.079 2.692 -2.485 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.843 1.481 -1.830 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 31 ATOM 30 C LIG 1 -4.689 -2.055 -0.117 0.00 0.00 +0.225 A ATOM 31 C LIG 1 -4.179 -0.796 0.205 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -5.091 0.256 0.337 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -6.445 0.032 0.101 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -6.845 -1.245 -0.252 0.00 0.00 +0.114 A ATOM 35 N LIG 1 -6.000 -2.291 -0.371 0.00 0.00 -0.221 NA BRANCH 30 37 ATOM 36 C LIG 1 -4.427 -4.370 -0.374 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -3.794 -3.105 -0.216 0.00 0.00 -0.479 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.858 -0.265 -1.927 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.307 -1.551 -2.616 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.678 0.942 -2.382 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6