REMARK Name = BDB028082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.640 -1.804 1.174 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.730 -2.888 0.266 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.669 -3.230 -0.598 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.514 -2.459 -0.523 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.237 -2.569 -1.295 0.00 0.00 +0.151 C ATOM 6 N LIG 1 0.562 -1.479 -0.757 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.106 -0.772 0.232 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.243 0.180 0.903 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.427 -1.399 0.374 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.457 -1.053 1.228 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.858 -1.251 -1.255 0.00 0.00 +0.130 A ATOM 12 N LIG 1 2.300 -2.108 -2.197 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 3.539 -1.908 -2.677 0.00 0.00 +0.132 A ATOM 14 CL LIG 1 4.036 -3.049 -3.857 0.00 0.00 -0.062 Cl ATOM 15 C LIG 1 4.388 -0.892 -2.275 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.954 0.025 -1.308 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.654 -0.198 -0.801 0.00 0.00 +0.048 A BRANCH 16 18 ATOM 18 C LIG 1 4.886 1.253 -0.767 0.00 0.00 +0.049 C ATOM 19 C LIG 1 5.790 1.957 -1.827 0.00 0.00 +0.174 C ATOM 20 O LIG 1 4.803 2.999 -2.018 0.00 0.00 -0.378 OA ATOM 21 C LIG 1 4.193 2.655 -0.743 0.00 0.00 +0.174 C BRANCH 18 22 ATOM 22 C LIG 1 5.567 0.779 0.529 0.00 0.00 +0.092 C BRANCH 22 23 ATOM 23 C LIG 1 6.530 1.726 1.154 0.00 0.00 +0.134 A ATOM 24 N LIG 1 7.897 1.610 1.134 0.00 0.00 -0.320 N ATOM 25 C LIG 1 8.686 0.581 0.514 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.380 2.677 1.826 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.379 3.403 2.262 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.216 2.801 1.848 0.00 0.00 -0.135 NA ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -2.774 -4.379 -1.563 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.609 -3.984 -2.855 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.825 -5.328 -1.339 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.971 -5.026 -1.518 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.807 -1.466 2.083 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 -5.687 3.326 1.064 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -6.241 1.980 1.533 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.125 0.915 1.514 0.00 0.00 +0.088 C ATOM 37 N LIG 1 -5.713 -0.414 1.621 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -6.538 -0.777 0.467 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -7.141 0.434 -0.259 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -7.473 1.562 0.708 0.00 0.00 +0.006 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 7