REMARK Name = BDB052173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.967 0.358 1.156 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -2.416 -1.118 1.217 0.00 0.00 +0.061 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -3.973 -1.236 1.199 0.00 0.00 +0.224 C ATOM 4 N LIG 1 -4.738 -0.848 0.095 0.00 0.00 -0.294 N ATOM 5 O LIG 1 -4.551 -1.752 2.168 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -6.138 -1.258 0.075 0.00 0.00 +0.077 C ATOM 7 C LIG 1 -6.794 -1.855 -1.146 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -6.505 -2.723 0.037 0.00 0.00 +0.024 C ENDBRANCH 4 6 BRANCH 4 9 ATOM 9 C LIG 1 -4.365 0.142 -0.929 0.00 0.00 +0.144 C BRANCH 9 10 ATOM 10 C LIG 1 -4.615 1.600 -0.575 0.00 0.00 -0.010 A ATOM 11 C LIG 1 -4.274 2.619 -1.496 0.00 0.00 +0.064 A ATOM 12 CL LIG 1 -3.565 2.192 -3.026 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -4.499 3.970 -1.178 0.00 0.00 +0.060 A ATOM 14 CL LIG 1 -4.108 5.262 -2.263 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -5.056 4.318 0.053 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.394 3.327 0.969 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.176 1.984 0.658 0.00 0.00 +0.007 A ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 2 3 BRANCH 2 18 ATOM 18 C LIG 1 -1.836 -1.988 0.063 0.00 0.00 +0.052 C BRANCH 18 19 ATOM 19 C LIG 1 -0.357 -1.838 -0.219 0.00 0.00 -0.046 A ATOM 20 C LIG 1 0.088 -0.943 -1.201 0.00 0.00 +0.004 A ATOM 21 C LIG 1 1.453 -0.787 -1.458 0.00 0.00 +0.004 A ATOM 22 C LIG 1 2.400 -1.524 -0.740 0.00 0.00 -0.047 A ATOM 23 C LIG 1 1.957 -2.424 0.236 0.00 0.00 +0.004 A ATOM 24 C LIG 1 0.592 -2.584 0.489 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 3.874 -1.341 -0.999 0.00 0.00 +0.038 C BRANCH 25 26 ATOM 26 C LIG 1 4.405 -0.049 -0.382 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 5.913 0.083 -0.582 0.00 0.00 +0.229 C BRANCH 27 28 ATOM 28 O LIG 1 6.318 1.327 -0.014 0.00 0.00 -0.488 OA BRANCH 28 29 ATOM 29 C LIG 1 7.646 1.664 -0.062 0.00 0.00 +0.177 A ATOM 30 C LIG 1 7.992 2.905 0.501 0.00 0.00 +0.120 A ATOM 31 CL LIG 1 6.793 3.934 1.209 0.00 0.00 -0.077 Cl ATOM 32 C LIG 1 9.323 3.333 0.499 0.00 0.00 +0.145 A ATOM 33 F LIG 1 9.663 4.516 1.033 0.00 0.00 -0.204 F ATOM 34 C LIG 1 10.328 2.548 -0.056 0.00 0.00 +0.043 A ATOM 35 C LIG 1 9.998 1.319 -0.617 0.00 0.00 +0.045 A ATOM 36 C LIG 1 8.670 0.887 -0.619 0.00 0.00 +0.166 A ATOM 37 F LIG 1 8.421 -0.307 -1.176 0.00 0.00 -0.202 F ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 2 38 ATOM 38 C LIG 1 -1.899 -1.629 2.614 0.00 0.00 +0.093 C BRANCH 38 39 ATOM 39 N LIG 1 -2.184 -3.020 2.980 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -1.888 -3.664 2.253 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -3.207 -3.113 3.033 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 13