REMARK Name = BDB030953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.096 1.332 1.611 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.132 2.468 2.386 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.780 3.432 2.024 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.637 3.311 0.992 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.577 2.181 0.279 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.737 1.182 0.557 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.765 -2.115 -0.353 0.00 0.00 +0.057 A ATOM 8 C LIG 1 3.391 -2.364 0.984 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 4.068 -3.675 1.887 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 2.444 -1.526 1.592 0.00 0.00 +0.067 A ATOM 11 C LIG 1 1.859 -0.453 0.921 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.962 0.184 1.835 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.995 -0.539 3.010 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.236 -0.216 -0.416 0.00 0.00 +0.012 A ATOM 15 N LIG 1 1.904 -1.553 2.859 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.139 -2.242 3.561 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.183 -1.046 -1.036 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 5.248 -2.935 -2.200 0.00 0.00 +0.404 C ATOM 19 N LIG 1 4.720 -2.970 -0.943 0.00 0.00 -0.250 N ATOM 20 H LIG 1 5.079 -3.721 -0.367 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.007 -2.143 -3.097 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 6.766 -4.052 -3.589 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.130 -3.965 -2.313 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 1.056 2.683 3.526 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.091 3.985 3.936 0.00 0.00 -0.166 F ATOM 26 F LIG 1 2.351 2.362 3.261 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.704 1.975 4.636 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.398 1.998 -0.806 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -2.401 1.022 -1.083 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.725 2.615 -0.804 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -4.633 2.094 0.332 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.391 0.831 0.026 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.396 0.273 -1.373 0.00 0.00 +0.057 C ATOM 34 N LIG 1 -4.562 0.894 -2.404 0.00 0.00 -0.311 NA ATOM 35 H LIG 1 -4.955 0.749 -3.335 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -4.714 -0.480 -0.260 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.389 2.339 -2.174 0.00 0.00 +0.103 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6