REMARK Name = BDB052758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.258 -0.900 0.705 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.490 -2.101 1.306 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.677 -2.199 2.837 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.136 -0.880 3.453 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.408 -0.425 2.902 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.540 0.566 3.102 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.573 -0.685 1.469 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.978 -2.063 0.885 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.420 -2.904 -0.148 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.757 -2.896 -0.551 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.682 -2.053 0.065 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.247 -1.189 1.069 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.907 -1.195 1.476 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.957 -2.162 -0.416 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 6.008 -1.547 0.327 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.313 -0.153 -0.214 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.299 0.457 0.631 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.968 1.453 -0.040 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.504 2.773 -0.004 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.067 3.205 0.853 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.213 3.787 -0.661 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.397 3.496 -1.353 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.173 4.593 -2.021 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.878 2.181 -1.353 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.170 1.167 -0.700 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 9.823 -0.433 -0.731 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -1.815 -0.007 -1.571 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.619 -1.133 -0.765 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.825 -2.274 -1.189 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.523 1.348 -1.163 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.111 1.795 -0.862 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.803 2.315 -2.077 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.559 -0.182 -2.827 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.169 -0.794 -1.732 0.00 0.00 -0.046 A ATOM 35 C LIG 1 -4.804 -0.961 -2.004 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.045 0.047 -2.634 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.698 1.230 -3.006 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.883 2.527 -3.804 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.060 1.402 -2.742 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.790 0.400 -2.102 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -6.941 -1.877 -1.012 0.00 0.00 +0.050 C BRANCH 41 42 ATOM 42 C LIG 1 -6.861 -1.761 0.520 0.00 0.00 +0.085 C BRANCH 42 43 ATOM 43 N LIG 1 -7.694 -0.660 1.024 0.00 0.00 -0.316 NA ATOM 44 H LIG 1 -8.664 -0.844 0.767 0.00 0.00 +0.122 HD BRANCH 43 46 ATOM 45 C LIG 1 -6.293 0.095 2.940 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -7.612 -0.512 2.481 0.00 0.00 +0.077 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14