REMARK Name = BDB035596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.756 -0.154 1.840 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.112 0.379 0.880 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.110 0.975 -0.157 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.479 0.115 1.344 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.411 -0.547 2.562 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.572 -0.912 3.211 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.804 -0.602 2.622 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.869 0.079 1.385 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 2.525 -1.736 4.717 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.679 0.436 0.732 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -0.013 -0.744 2.948 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.304 0.413 0.634 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -2.888 0.372 0.704 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -2.177 -0.140 1.802 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.922 -0.645 2.874 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.316 -0.625 2.850 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.991 -0.101 1.749 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 -5.048 1.021 -0.666 0.00 0.00 +0.061 C ATOM 19 C LIG 1 -4.732 2.532 -0.982 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -6.001 2.900 -0.189 0.00 0.00 +0.169 C ATOM 21 F LIG 1 -6.722 3.941 -0.659 0.00 0.00 -0.245 F ATOM 22 C LIG 1 -6.537 1.498 -0.548 0.00 0.00 +0.056 C BRANCH 18 25 ATOM 23 C LIG 1 -5.824 -2.087 -1.061 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -5.190 -1.245 -2.036 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -4.841 0.073 -1.916 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -4.297 0.469 -3.049 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -4.286 -0.599 -3.915 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -4.819 -1.621 -3.290 0.00 0.00 +0.224 A ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 29 ATOM 29 C LIG 1 5.203 0.389 0.744 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 5.488 -0.583 -0.309 0.00 0.00 -0.307 NA ATOM 31 H LIG 1 5.568 -1.509 0.107 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 6.640 -0.199 -1.146 0.00 0.00 +0.017 C ATOM 33 C LIG 1 6.201 0.866 -2.190 0.00 0.00 +0.022 C ATOM 34 C LIG 1 5.772 -0.279 -3.131 0.00 0.00 +0.004 C ATOM 35 C LIG 1 6.695 -1.216 -2.325 0.00 0.00 +0.022 C ATOM 36 C LIG 1 7.944 -0.008 -0.400 0.00 0.00 +0.027 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 6