REMARK Name = BDB020017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.046 -0.598 1.147 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.404 0.677 1.510 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.487 1.625 2.035 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -1.833 1.259 2.212 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.294 -0.025 1.877 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.387 -0.949 1.340 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.021 2.970 2.406 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.325 3.953 1.454 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 0.210 3.653 -0.248 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.764 5.217 1.854 0.00 0.00 +0.059 A ATOM 11 C LIG 1 0.862 5.508 3.208 0.00 0.00 +0.125 A ATOM 12 F LIG 1 1.283 6.720 3.592 0.00 0.00 -0.205 F ATOM 13 C LIG 1 0.530 4.564 4.170 0.00 0.00 +0.039 A ATOM 14 C LIG 1 0.089 3.301 3.771 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.892 -1.138 -0.207 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.919 -0.162 -0.462 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.877 -1.618 0.585 0.00 0.00 +0.245 C ATOM 18 O LIG 1 0.693 -2.805 0.827 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.864 -2.009 -0.832 0.00 0.00 +0.107 C BRANCH 19 26 ATOM 20 C LIG 1 6.755 1.210 -1.421 0.00 0.00 +0.047 C ATOM 21 C LIG 1 6.136 0.026 -0.743 0.00 0.00 -0.015 A ATOM 22 C LIG 1 6.796 -0.622 0.303 0.00 0.00 +0.126 A ATOM 23 F LIG 1 8.007 -0.200 0.696 0.00 0.00 -0.205 F ATOM 24 C LIG 1 6.221 -1.706 0.957 0.00 0.00 +0.039 A ATOM 25 C LIG 1 4.957 -2.154 0.573 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.261 -1.522 -0.473 0.00 0.00 -0.027 A ATOM 27 C LIG 1 4.858 -0.418 -1.111 0.00 0.00 +0.011 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 2.679 -2.104 -2.331 0.00 0.00 +0.014 C ATOM 29 C LIG 1 1.315 -2.369 -2.929 0.00 0.00 +0.006 C ATOM 30 C LIG 1 1.995 -1.053 -3.180 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -3.750 -0.394 2.063 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -4.474 -0.330 0.811 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -4.767 -1.423 -0.023 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -4.494 -2.670 0.135 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -4.003 -2.819 1.012 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -5.430 -0.837 -1.110 0.00 0.00 -0.314 N ATOM 37 C LIG 1 -5.433 0.538 -0.995 0.00 0.00 +0.107 A ATOM 38 C LIG 1 -4.875 0.850 0.183 0.00 0.00 +0.107 A BRANCH 36 39 ATOM 39 C LIG 1 -5.625 -1.524 -2.377 0.00 0.00 +0.090 C ATOM 40 C LIG 1 -6.883 -1.352 -3.191 0.00 0.00 +0.027 C ATOM 41 C LIG 1 -6.606 -2.658 -2.509 0.00 0.00 +0.027 C ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8