REMARK Name = BDB052754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.229 1.812 -2.019 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.430 1.190 -2.785 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -1.252 1.272 -4.307 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -0.913 2.611 -4.785 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -0.825 2.601 -5.801 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 0.336 3.079 -4.198 0.00 0.00 +0.081 C ATOM 7 C LIG 1 0.268 3.118 -2.674 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.696 -1.292 -1.094 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.475 -1.228 -0.433 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.560 -0.216 -0.748 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.837 0.750 -1.733 0.00 0.00 -0.043 A ATOM 12 C LIG 1 2.071 0.675 -2.384 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.984 -0.338 -2.069 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.684 -2.214 -0.894 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 3.572 -3.121 0.206 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 3.985 -2.467 1.527 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.409 -2.260 1.514 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 7.120 0.995 5.856 0.00 0.00 +0.044 C ATOM 19 C LIG 1 6.689 0.135 4.704 0.00 0.00 -0.047 A ATOM 20 C LIG 1 6.600 -1.255 4.851 0.00 0.00 +0.027 A ATOM 21 C LIG 1 6.171 -2.056 3.787 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 6.124 -3.767 4.025 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 5.797 -1.474 2.571 0.00 0.00 +0.157 A ATOM 24 C LIG 1 5.900 -0.086 2.416 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 5.508 0.690 0.924 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 6.328 0.713 3.481 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.760 1.825 -2.352 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -3.946 1.129 -2.624 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -2.785 2.913 -1.769 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.206 1.765 -2.284 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -6.369 1.799 -3.245 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.620 3.058 -2.942 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -4.014 -0.308 -2.934 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -3.934 -1.252 -1.747 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -4.096 -2.637 -1.938 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -4.401 -3.309 -3.504 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -4.003 -3.531 -0.867 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.741 -3.062 0.419 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -3.575 -1.692 0.645 0.00 0.00 -0.033 A ATOM 40 C LIG 1 -3.668 -0.802 -0.440 0.00 0.00 +0.011 A BRANCH 39 41 ATOM 41 C LIG 1 -3.247 -1.170 2.027 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 N LIG 1 -1.795 -1.047 2.180 0.00 0.00 -0.310 NA ATOM 43 H LIG 1 -1.381 -1.960 1.995 0.00 0.00 +0.122 HD BRANCH 42 44 ATOM 44 C LIG 1 -1.408 -0.616 3.532 0.00 0.00 +0.114 C BRANCH 44 45 ATOM 45 C LIG 1 -1.924 0.762 3.952 0.00 0.00 +0.228 C ATOM 46 F LIG 1 -3.236 0.668 4.303 0.00 0.00 -0.248 F ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 14