REMARK Name = BDB040461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.120 0.135 -0.405 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.927 1.145 0.120 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.300 0.939 0.325 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -4.178 2.302 0.936 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.912 -0.298 0.026 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.083 -1.303 -0.516 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -3.687 -2.854 -0.995 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.712 -1.091 -0.719 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.400 -0.556 0.258 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.863 -0.236 1.677 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.169 -0.436 2.672 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -7.152 0.221 1.811 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.452 0.417 2.757 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -8.137 0.251 0.857 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -9.297 0.523 1.152 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -7.735 -0.155 -0.539 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -6.266 0.141 -0.798 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.357 0.344 -0.604 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.453 -0.508 0.589 0.00 0.00 +0.223 C ATOM 20 N LIG 1 1.114 -0.319 0.432 0.00 0.00 -0.310 N ATOM 21 H LIG 1 0.623 -0.508 1.300 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.789 -0.952 1.692 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.490 -0.270 -0.555 0.00 0.00 +0.066 C ATOM 24 C LIG 1 3.275 -1.392 -1.594 0.00 0.00 +0.025 C ATOM 25 C LIG 1 3.313 1.094 -1.254 0.00 0.00 +0.025 C BRANCH 23 31 ATOM 26 C LIG 1 6.944 1.661 2.612 0.00 0.00 +0.065 C ATOM 27 C LIG 1 6.579 0.686 1.533 0.00 0.00 +0.038 A ATOM 28 N LIG 1 7.550 -0.145 1.094 0.00 0.00 -0.260 NA ATOM 29 C LIG 1 7.206 -1.035 0.143 0.00 0.00 +0.111 A ATOM 30 C LIG 1 5.938 -1.134 -0.414 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.930 -0.267 0.024 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.281 0.658 1.025 0.00 0.00 +0.027 A ENDBRANCH 23 31 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5