REMARK Name = BDB032003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 -1.178 1.432 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.790 -0.921 2.363 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.965 -1.783 2.709 0.00 0.00 +0.053 C ATOM 4 C LIG 1 0.654 0.327 3.178 0.00 0.00 +0.259 A ATOM 5 O LIG 1 1.559 0.630 3.955 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -0.500 1.089 3.002 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -0.630 2.300 3.807 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -1.505 0.762 2.082 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.338 -0.354 1.335 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.447 -0.773 0.429 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.261 -0.388 -0.880 0.00 0.00 -0.309 N ATOM 12 H LIG 1 -1.373 0.025 -1.133 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.393 -1.437 0.836 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.139 -0.838 -1.945 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -3.138 0.177 -3.083 0.00 0.00 +0.027 C ATOM 16 C LIG 1 -2.706 -2.215 -2.444 0.00 0.00 +0.027 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.654 1.539 1.966 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.105 1.705 2.865 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -2.758 2.701 1.157 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -3.858 3.556 1.337 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.725 3.307 2.331 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -4.070 4.671 0.530 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -3.172 4.940 -0.497 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -3.464 6.594 -1.719 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -2.078 4.102 -0.714 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -1.879 2.983 0.105 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 -0.142 -2.263 0.569 0.00 0.00 -0.453 OA BRANCH 27 31 ATOM 28 C LIG 1 2.687 -1.994 -1.854 0.00 0.00 +0.071 A ATOM 29 C LIG 1 1.592 -1.582 -1.068 0.00 0.00 +0.105 A ATOM 30 CL LIG 1 1.035 0.055 -1.227 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 0.955 -2.510 -0.230 0.00 0.00 +0.149 A ATOM 32 C LIG 1 1.377 -3.847 -0.230 0.00 0.00 +0.048 A ATOM 33 C LIG 1 2.457 -4.251 -1.011 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.114 -3.325 -1.818 0.00 0.00 +0.026 A BRANCH 28 35 ATOM 35 N LIG 1 3.354 -1.069 -2.723 0.00 0.00 -0.205 N ATOM 36 H LIG 1 2.821 -0.224 -2.932 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 4.945 -0.642 -2.429 0.00 0.00 +0.109 S ATOM 38 O LIG 1 5.288 0.352 -3.416 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 5.760 -1.807 -2.194 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 5.023 -0.528 0.253 0.00 0.00 +0.129 C ATOM 41 N LIG 1 4.775 0.206 -0.994 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 5.339 1.056 -1.062 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9