REMARK Name = BDB061356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.714 -1.045 -0.217 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.783 -1.887 -0.701 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 0.492 -1.495 -0.689 0.00 0.00 +0.219 A ATOM 4 N LIG 1 0.903 -0.310 -0.243 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -0.018 0.546 0.220 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.351 0.208 0.239 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.603 -2.908 0.328 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.826 -2.192 1.363 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -3.937 -1.027 0.865 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.048 -1.446 -0.234 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -3.340 -2.756 -0.834 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -4.870 -2.937 -0.961 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -7.844 -3.195 -0.725 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -6.953 -2.349 0.181 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.401 -2.413 -1.190 0.00 0.00 -0.309 N ATOM 16 H LIG 1 0.843 -3.087 -1.704 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.605 -1.953 -1.869 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.625 -1.204 -0.994 0.00 0.00 +0.130 C ATOM 19 N LIG 1 4.201 -0.187 -1.872 0.00 0.00 -0.296 N ATOM 20 C LIG 1 5.195 0.715 -1.566 0.00 0.00 +0.249 C ATOM 21 O LIG 1 5.790 1.388 -2.402 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.691 -0.315 -3.223 0.00 0.00 +0.110 C ATOM 23 C LIG 1 2.353 -1.020 -3.056 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 5.585 0.864 -0.157 0.00 0.00 +0.073 A ATOM 25 C LIG 1 4.704 1.440 0.756 0.00 0.00 +0.154 A ATOM 26 F LIG 1 3.483 1.841 0.365 0.00 0.00 -0.203 F ATOM 27 C LIG 1 5.098 1.602 2.082 0.00 0.00 +0.077 A ATOM 28 CL LIG 1 4.023 2.302 3.232 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 6.374 1.204 2.491 0.00 0.00 +0.023 A ATOM 30 C LIG 1 7.263 0.649 1.567 0.00 0.00 +0.002 A ATOM 31 C LIG 1 6.873 0.484 0.237 0.00 0.00 +0.016 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 32 ATOM 32 N LIG 1 0.494 1.768 0.658 0.00 0.00 -0.283 N ATOM 33 H LIG 1 1.500 1.753 0.514 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.075 2.849 1.226 0.00 0.00 +0.146 A ATOM 35 N LIG 1 -1.361 3.042 1.535 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 -1.398 4.269 2.075 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -2.295 4.627 2.385 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 -0.181 4.883 2.133 0.00 0.00 +0.035 A ATOM 39 C LIG 1 0.004 6.237 2.694 0.00 0.00 +0.065 C ATOM 40 C LIG 1 0.701 3.979 1.585 0.00 0.00 +0.068 A ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7