REMARK Name = BDB029180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.088 -0.839 -4.679 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.824 -0.935 -3.256 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.104 0.185 -2.468 0.00 0.00 +0.263 A ATOM 4 O LIG 1 3.546 1.244 -2.909 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.777 -0.017 -1.073 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.896 0.784 0.096 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.361 0.047 1.138 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.925 -1.154 0.638 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.204 -1.214 -0.705 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.899 -2.268 -1.497 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.234 -2.077 -2.737 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.364 2.144 0.284 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.353 2.427 1.240 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.747 3.751 1.506 0.00 0.00 +0.081 A ATOM 15 C LIG 1 4.137 4.792 0.795 0.00 0.00 +0.164 A ATOM 16 C LIG 1 3.166 4.499 -0.164 0.00 0.00 +0.166 A ATOM 17 F LIG 1 2.584 5.506 -0.821 0.00 0.00 -0.202 F ATOM 18 C LIG 1 2.780 3.193 -0.433 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 5.786 3.955 2.554 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.421 3.020 3.021 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.012 5.227 2.984 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.779 5.397 3.607 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 5.607 6.011 2.489 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 4.462 6.112 1.002 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 3.931 6.636 0.359 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.222 -2.171 1.397 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.281 -2.066 1.214 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.723 -2.456 -0.036 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.003 -2.741 -0.703 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.997 -1.691 2.142 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.049 -2.424 -0.542 0.00 0.00 +0.060 A ATOM 32 C LIG 1 -2.298 -2.919 -1.824 0.00 0.00 +0.116 A ATOM 33 CL LIG 1 -1.052 -3.615 -2.797 0.00 0.00 -0.077 Cl ATOM 34 C LIG 1 -3.598 -2.859 -2.299 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -3.874 -3.357 -3.516 0.00 0.00 -0.182 F ATOM 36 N LIG 1 -4.641 -2.351 -1.610 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 -4.416 -1.878 -0.369 0.00 0.00 +0.126 A ATOM 38 C LIG 1 -3.127 -1.894 0.173 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -5.479 -1.345 0.324 0.00 0.00 -0.315 N ATOM 40 C LIG 1 -5.539 -1.329 1.785 0.00 0.00 +0.106 C ATOM 41 C LIG 1 -7.026 -1.502 2.104 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -7.720 -0.946 0.867 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -6.816 -1.422 -0.265 0.00 0.00 +0.106 C ENDBRANCH 37 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7