REMARK Name = BDB063286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.083 0.576 -0.581 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.955 -0.027 0.001 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.628 0.342 -0.349 0.00 0.00 +0.027 A ATOM 4 C LIG 1 2.448 1.355 -1.320 0.00 0.00 +0.073 A ATOM 5 N LIG 1 1.240 1.796 -1.725 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.126 1.242 -1.196 0.00 0.00 +0.139 A ATOM 7 C LIG 1 0.181 0.223 -0.282 0.00 0.00 +0.094 A ATOM 8 N LIG 1 -0.825 -0.483 0.408 0.00 0.00 -0.259 N ATOM 9 C LIG 1 -0.195 -1.333 1.356 0.00 0.00 +0.335 A ATOM 10 O LIG 1 -0.717 -2.098 2.154 0.00 0.00 -0.246 OA ATOM 11 N LIG 1 1.200 -1.157 1.183 0.00 0.00 -0.294 N ATOM 12 C LIG 1 2.170 -1.852 1.976 0.00 0.00 +0.154 C ATOM 13 C LIG 1 3.565 1.944 -1.889 0.00 0.00 +0.029 A ATOM 14 C LIG 1 1.435 -0.198 0.172 0.00 0.00 +0.081 A ATOM 15 C LIG 1 4.865 1.571 -1.534 0.00 0.00 +0.010 A ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 9.016 -0.507 0.532 0.00 0.00 +0.214 A ATOM 17 N LIG 1 8.669 0.795 0.585 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 7.399 1.098 0.220 0.00 0.00 +0.123 A ATOM 19 C LIG 1 6.443 0.171 -0.200 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.854 -1.167 -0.237 0.00 0.00 +0.015 A ATOM 21 C LIG 1 8.153 -1.513 0.132 0.00 0.00 +0.068 A BRANCH 16 23 ATOM 22 C LIG 1 11.118 0.188 1.285 0.00 0.00 +0.279 C ATOM 23 O LIG 1 10.290 -0.900 0.886 0.00 0.00 -0.480 OA ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 8 24 ATOM 24 C LIG 1 -2.217 -0.374 0.192 0.00 0.00 +0.052 A ATOM 25 C LIG 1 -3.114 -0.582 1.249 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -4.513 -0.488 1.077 0.00 0.00 +0.078 A ATOM 27 C LIG 1 -5.036 -0.197 -0.193 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -4.141 -0.018 -1.256 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -2.757 -0.110 -1.069 0.00 0.00 +0.028 A BRANCH 27 30 ATOM 30 N LIG 1 -6.420 -0.099 -0.372 0.00 0.00 -0.327 N ATOM 31 C LIG 1 -6.904 1.298 -0.509 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -8.330 1.349 -1.117 0.00 0.00 +0.100 C ATOM 33 N LIG 1 -9.171 0.197 -0.743 0.00 0.00 -0.313 NA ATOM 34 H LIG 1 -9.148 0.148 0.280 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -8.538 -1.055 -1.224 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -6.994 -1.020 -1.373 0.00 0.00 +0.120 C ENDBRANCH 27 30 BRANCH 26 37 ATOM 37 C LIG 1 -5.428 -0.716 2.257 0.00 0.00 +0.419 C ATOM 38 F LIG 1 -6.281 -1.767 2.093 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.751 -0.987 3.414 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -6.204 0.367 2.557 0.00 0.00 -0.166 F ENDBRANCH 26 37 ENDBRANCH 8 24 TORSDOF 5