REMARK Name = BDB005519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.212 -1.064 -0.320 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.637 0.199 -0.145 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.387 0.098 -0.674 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.821 0.922 -0.858 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -1.679 -0.055 -1.601 0.00 0.00 -0.235 N ATOM 6 C LIG 1 -1.022 -1.310 -1.813 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -1.399 -2.299 -2.418 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.273 -1.146 -1.198 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.406 -1.862 -1.018 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.006 0.117 -2.024 0.00 0.00 +0.163 A ATOM 11 N LIG 1 -3.635 1.322 -2.294 0.00 0.00 -0.250 N ATOM 12 C LIG 1 -3.057 2.637 -2.433 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -4.945 1.202 -2.615 0.00 0.00 -0.172 NA ATOM 14 C LIG 1 -5.155 -0.114 -2.589 0.00 0.00 +0.103 A ATOM 15 C LIG 1 -3.998 -0.816 -2.252 0.00 0.00 +0.186 A ATOM 16 F LIG 1 -3.921 -2.139 -2.085 0.00 0.00 -0.200 F BRANCH 14 17 ATOM 17 C LIG 1 -6.524 -0.771 -2.897 0.00 0.00 +0.043 C ATOM 18 C LIG 1 -7.321 -1.366 -1.764 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -7.793 -0.106 -2.427 0.00 0.00 +0.010 C ENDBRANCH 14 17 ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -1.415 1.386 0.460 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -2.056 0.493 1.338 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.570 0.935 2.559 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.442 2.273 2.921 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -3.069 2.818 4.427 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.802 3.173 2.072 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.288 2.731 0.850 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 5.996 -2.286 0.907 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.072 -2.145 1.864 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 3.844 -1.769 1.453 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.526 -1.483 0.138 0.00 0.00 +0.097 A ATOM 31 C LIG 1 4.553 -1.695 -0.758 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.799 -2.075 -0.404 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.160 -2.929 0.314 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.240 -2.663 1.364 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 2.838 -1.645 2.395 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.205 -2.129 3.684 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 2.216 1.428 0.387 0.00 0.00 +0.083 C ATOM 38 C LIG 1 3.580 1.785 -0.206 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.232 1.478 1.913 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7