REMARK Name = BDB029067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.978 -3.876 2.584 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.458 -2.555 2.304 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.134 -1.780 1.354 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.127 -2.160 0.740 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.531 -0.480 1.156 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.848 0.637 0.339 0.00 0.00 +0.017 A ATOM 7 C LIG 1 1.873 1.591 0.578 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.994 1.085 1.506 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.390 -0.175 1.864 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.732 -0.953 2.755 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.306 -2.107 2.937 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.957 0.848 -0.571 0.00 0.00 +0.023 A ATOM 13 C LIG 1 3.745 1.153 -1.916 0.00 0.00 +0.170 A ATOM 14 F LIG 1 2.501 1.259 -2.409 0.00 0.00 -0.202 F ATOM 15 C LIG 1 4.827 1.341 -2.765 0.00 0.00 +0.201 A ATOM 16 F LIG 1 4.625 1.633 -4.060 0.00 0.00 -0.199 F ATOM 17 C LIG 1 6.138 1.237 -2.299 0.00 0.00 +0.167 A ATOM 18 C LIG 1 6.378 0.938 -0.952 0.00 0.00 +0.081 A ATOM 19 C LIG 1 5.276 0.743 -0.098 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 7.736 0.819 -0.344 0.00 0.00 +0.245 C ATOM 21 O LIG 1 7.888 0.660 0.862 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 8.814 0.902 -1.173 0.00 0.00 -0.325 N ATOM 23 H LIG 1 8.704 1.091 -2.163 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 9.740 0.859 -0.771 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.162 1.440 -3.193 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 6.752 1.629 -4.062 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.150 1.789 2.057 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -1.441 1.429 1.348 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -1.868 0.132 1.585 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.250 -0.456 2.150 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -2.032 2.271 0.675 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -3.037 -0.506 1.094 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -3.296 -1.825 1.471 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -2.258 -2.712 2.522 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -4.438 -2.432 0.982 0.00 0.00 +0.134 A ATOM 36 N LIG 1 -5.325 -1.827 0.161 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -5.093 -0.549 -0.210 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -3.951 0.121 0.240 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -5.993 0.046 -1.057 0.00 0.00 -0.315 N ATOM 40 C LIG 1 -6.119 1.484 -1.253 0.00 0.00 +0.106 C ATOM 41 C LIG 1 -7.558 1.669 -1.735 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -7.891 0.336 -2.386 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -7.194 -0.667 -1.472 0.00 0.00 +0.106 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7