REMARK Name = BDB030530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.946 -0.779 -1.237 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.781 -1.444 -0.857 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.774 -2.430 0.056 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.430 -1.075 -1.446 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.492 -0.111 -2.380 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.663 0.480 -2.691 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.866 0.201 -2.169 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.597 -1.792 -1.093 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.587 -1.909 -0.074 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.868 -1.229 -1.550 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.369 -0.121 -0.603 0.00 0.00 +0.037 C ATOM 12 C LIG 1 3.766 -0.718 0.764 0.00 0.00 +0.133 C ATOM 13 C LIG 1 4.752 0.220 1.476 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.041 0.322 0.767 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 5.899 0.215 -0.698 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.538 0.668 -1.226 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 2.590 -0.925 1.547 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 2.871 -1.272 2.413 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 6.731 1.577 1.169 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 8.226 1.512 0.843 0.00 0.00 +0.225 C ATOM 21 O LIG 1 8.891 2.484 0.502 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 8.800 0.283 1.018 0.00 0.00 -0.328 N ATOM 23 H LIG 1 9.751 0.166 0.697 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.178 -0.518 1.017 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -3.216 -1.053 -0.671 0.00 0.00 -0.303 N BRANCH 25 27 ATOM 26 C LIG 1 -3.553 -3.556 -0.422 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -3.469 -2.200 0.249 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -2.932 -2.143 1.668 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.398 -1.994 1.436 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -4.380 -0.504 -1.388 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.030 0.648 -0.644 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -6.409 0.633 -0.387 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.025 1.698 0.276 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -6.277 2.811 0.682 0.00 0.00 +0.017 A ATOM 35 C LIG 1 -4.902 2.833 0.421 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -4.287 1.766 -0.240 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 -6.931 3.943 1.430 0.00 0.00 +0.372 C ATOM 38 F LIG 1 -6.353 5.153 1.183 0.00 0.00 -0.204 F ATOM 39 F LIG 1 -8.251 4.097 1.125 0.00 0.00 -0.204 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 11