REMARK Name = BDB040451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 1.243 0.904 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.107 1.800 -0.159 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.402 1.358 -0.467 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -3.176 2.171 -1.787 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.025 0.327 0.271 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.294 -0.212 1.351 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -2.936 -1.441 2.390 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.001 0.234 1.655 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.425 -0.189 -0.058 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -4.593 -0.612 -1.515 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -3.703 -1.159 -2.164 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -5.839 -0.429 -2.065 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -5.944 -0.727 -3.025 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.001 -0.091 -1.419 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.083 -0.134 -1.997 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.884 0.241 0.049 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.510 0.801 0.380 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 1.013 1.682 1.211 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.564 -0.239 1.337 0.00 0.00 +0.223 C ATOM 20 N LIG 1 1.962 0.772 0.614 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.100 0.823 -0.386 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.386 -0.373 2.545 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 4.118 -2.228 1.444 0.00 0.00 +0.025 C ATOM 24 C LIG 1 3.456 -1.196 0.505 0.00 0.00 +0.068 C ATOM 25 C LIG 1 2.512 -1.974 -0.439 0.00 0.00 +0.025 C BRANCH 24 26 ATOM 26 C LIG 1 4.562 -0.415 -0.214 0.00 0.00 -0.012 A ATOM 27 C LIG 1 5.387 0.473 0.501 0.00 0.00 +0.046 A ATOM 28 C LIG 1 6.382 1.181 -0.158 0.00 0.00 +0.142 A ATOM 29 F LIG 1 7.166 2.031 0.516 0.00 0.00 -0.204 F ATOM 30 C LIG 1 6.545 0.997 -1.516 0.00 0.00 +0.149 A ATOM 31 N LIG 1 5.782 0.153 -2.247 0.00 0.00 -0.260 NA ATOM 32 C LIG 1 4.822 -0.535 -1.581 0.00 0.00 +0.115 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5