REMARK Name = BDB040507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.136 -1.737 0.997 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.196 -2.500 0.507 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.379 -1.889 0.066 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -4.625 -2.963 -0.477 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.538 -0.487 0.086 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.461 0.270 0.597 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -2.504 1.996 0.735 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.283 -0.347 1.040 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.828 0.159 -0.416 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -4.598 1.234 -1.476 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -3.740 1.143 -2.351 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -5.470 2.297 -1.468 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -5.316 2.993 -2.184 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -6.656 2.400 -0.786 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -7.450 3.305 -1.029 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.968 1.297 0.195 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.696 0.667 0.741 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.149 -2.384 1.444 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.155 -1.214 0.592 0.00 0.00 +0.226 C ATOM 20 N LIG 1 1.184 -2.193 0.453 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.054 -2.645 -0.441 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.214 -0.530 1.612 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.101 -1.050 -0.616 0.00 0.00 +0.101 C ATOM 24 C LIG 1 2.278 -0.595 -1.839 0.00 0.00 +0.029 C ATOM 25 C LIG 1 3.764 -2.402 -0.955 0.00 0.00 +0.029 C BRANCH 23 30 ATOM 26 C LIG 1 7.122 2.835 0.701 0.00 0.00 +0.047 C ATOM 27 C LIG 1 6.074 1.831 0.370 0.00 0.00 -0.014 A ATOM 28 C LIG 1 6.212 0.491 0.659 0.00 0.00 +0.117 A ATOM 29 N LIG 1 5.294 -0.444 0.347 0.00 0.00 -0.239 NA ATOM 30 C LIG 1 4.177 -0.018 -0.282 0.00 0.00 +0.143 A ATOM 31 N LIG 1 3.966 1.266 -0.638 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 4.918 2.158 -0.302 0.00 0.00 +0.117 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5