REMARK Name = BDB042041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.077 0.815 2.044 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.640 -0.504 -0.011 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.294 -1.314 1.062 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.960 -2.183 1.590 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.938 -0.927 1.465 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.129 -1.467 2.446 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.866 -0.894 2.624 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.439 0.196 1.826 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.303 0.711 0.849 0.00 0.00 +0.133 A ATOM 10 F LIG 1 1.930 1.745 0.084 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.546 0.145 0.671 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.631 0.517 -0.275 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 10.236 1.395 -2.308 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.329 0.778 -1.757 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.002 1.020 -0.447 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.504 1.790 -0.025 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.796 0.725 0.146 0.00 0.00 +0.240 C ATOM 18 O LIG 1 7.409 1.369 1.118 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.010 -0.426 -0.504 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.077 -0.278 -2.021 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.532 -0.292 -2.466 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -1.025 -0.152 1.913 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.282 0.425 2.424 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.492 -0.518 2.221 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.715 -0.961 0.821 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.427 -1.530 0.349 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.198 -0.604 0.518 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.213 0.138 -0.057 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.521 0.772 0.443 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.665 2.171 0.443 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -6.853 2.766 0.875 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -7.910 1.969 1.307 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -9.372 2.704 1.841 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -7.792 0.582 1.309 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -6.605 -0.013 0.876 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.396 -0.287 -1.523 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.044 -1.487 -1.869 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -5.216 -1.847 -3.208 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.747 -1.008 -4.214 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -4.956 -1.451 -5.864 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -4.108 0.188 -3.895 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.935 0.548 -2.556 0.00 0.00 +0.007 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6