REMARK Name = BDB005378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.653 -0.304 -0.514 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.266 0.727 -0.768 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.461 0.273 -0.299 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.882 0.678 -0.190 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.459 -0.605 0.329 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.460 -1.554 0.680 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.574 -2.610 1.280 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.229 -0.965 0.215 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.074 -1.308 0.140 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.852 -0.913 0.265 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.312 -2.224 0.034 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.445 -3.203 -0.265 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.678 -2.518 -0.011 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.223 -4.125 -0.313 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.620 -1.508 0.159 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.190 -0.201 0.358 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.822 0.093 0.401 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.085 1.855 0.753 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.747 1.780 2.117 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.941 2.876 2.963 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.474 4.057 2.456 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.711 5.406 3.496 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.818 4.153 1.110 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.624 3.059 0.263 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.391 -0.429 -0.127 0.00 0.00 -0.018 A ATOM 26 C LIG 1 3.023 -0.420 0.167 0.00 0.00 +0.022 A ATOM 27 C LIG 1 2.076 -0.292 -0.856 0.00 0.00 +0.079 A ATOM 28 C LIG 1 2.554 -0.218 -2.165 0.00 0.00 +0.225 A ATOM 29 N LIG 1 3.871 -0.190 -2.483 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 4.752 -0.306 -1.464 0.00 0.00 +0.118 A BRANCH 28 31 ATOM 31 O LIG 1 1.627 -0.131 -3.189 0.00 0.00 -0.479 OA ATOM 32 C LIG 1 2.201 -0.317 -4.479 0.00 0.00 +0.279 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 5.423 -0.545 0.965 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 6.296 -1.779 0.878 0.00 0.00 +0.311 C ATOM 35 O LIG 1 6.537 -2.414 -0.139 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 6.826 -2.046 2.108 0.00 0.00 -0.465 OA BRANCH 36 38 ATOM 37 C LIG 1 6.875 -4.450 2.401 0.00 0.00 +0.048 C ATOM 38 C LIG 1 7.691 -3.189 2.184 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.043 2.023 -1.364 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.913 2.410 -2.491 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.175 3.123 -0.313 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9