REMARK Name = BDB030695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.512 0.366 0.496 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.705 -0.958 0.037 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.611 -1.778 -0.249 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.304 -1.289 -0.082 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.108 0.026 0.365 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.206 0.845 0.647 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.353 5.101 2.056 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.746 3.891 1.341 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.817 3.618 0.222 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.906 2.172 -0.313 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.654 1.163 0.751 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.731 1.692 2.132 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.872 2.728 2.247 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.803 -2.134 -0.366 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.643 -3.403 -0.803 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.839 -3.940 -0.995 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.791 -3.016 -0.655 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.149 -1.859 -0.255 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.222 -3.293 -0.750 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.045 -2.358 -0.139 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.620 -1.747 0.543 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.669 -4.285 -1.317 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.469 -2.605 -0.021 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.261 -1.319 0.210 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.245 -0.414 -1.030 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.126 0.757 -0.886 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.608 1.741 0.090 0.00 0.00 +0.112 C ATOM 28 C LIG 1 8.486 3.003 0.144 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.585 3.621 -1.145 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.150 2.696 -2.084 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.285 1.432 -2.197 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.052 -1.357 -0.089 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.690 -0.608 0.177 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.551 -2.553 -0.539 0.00 0.00 +0.251 C ATOM 35 O LIG 1 -3.937 -3.531 -0.937 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.016 -2.627 -0.497 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -6.810 -2.571 -1.635 0.00 0.00 +0.057 A ATOM 38 CL LIG 1 -6.149 -2.353 -3.213 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -8.197 -2.658 -1.510 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -8.758 -2.792 -0.239 0.00 0.00 +0.145 A ATOM 41 N LIG 1 -7.980 -2.854 0.882 0.00 0.00 -0.250 NA ATOM 42 C LIG 1 -6.636 -2.780 0.729 0.00 0.00 +0.125 A BRANCH 40 43 ATOM 43 C LIG 1 -10.274 -2.906 -0.108 0.00 0.00 +0.434 C ATOM 44 F LIG 1 -10.755 -2.519 1.106 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -10.935 -2.138 -1.025 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -10.721 -4.178 -0.308 0.00 0.00 -0.164 F ENDBRANCH 40 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10