REMARK Name = BDB029135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.427 -4.870 0.956 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.858 -3.489 0.515 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.961 -2.914 1.159 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.648 -3.608 2.237 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.418 -1.623 0.838 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.324 -1.046 1.437 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.700 -1.013 -0.262 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.829 0.212 -0.981 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.830 0.204 -1.943 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.129 -0.971 -1.833 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.651 -1.712 -0.809 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.178 -2.922 -0.443 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.769 1.313 -0.828 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -5.390 1.912 -1.931 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -5.133 1.482 -3.177 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.292 2.958 -1.756 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -6.861 3.519 -2.834 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -6.611 3.414 -0.479 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -6.023 2.808 0.639 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.078 1.787 0.455 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -6.408 3.246 2.003 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.932 4.341 2.177 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.218 2.372 3.036 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -6.620 2.638 3.926 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -6.087 1.379 2.879 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.507 4.448 -0.374 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.539 4.741 0.565 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -1.028 -1.380 -2.686 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.317 -0.972 -2.115 0.00 0.00 +0.237 C ATOM 30 N LIG 1 0.635 -1.594 -0.918 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.091 -2.183 -0.503 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.031 -0.175 -2.721 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.818 -1.439 -0.144 0.00 0.00 +0.060 A ATOM 34 C LIG 1 1.893 -2.053 1.105 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 0.590 -2.981 1.750 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 3.055 -1.887 1.836 0.00 0.00 +0.235 A ATOM 37 F LIG 1 3.159 -2.460 3.047 0.00 0.00 -0.182 F ATOM 38 N LIG 1 4.120 -1.170 1.420 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 4.072 -0.568 0.214 0.00 0.00 +0.126 A ATOM 40 C LIG 1 2.925 -0.699 -0.578 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 5.188 0.140 -0.204 0.00 0.00 -0.310 N ATOM 42 C LIG 1 6.220 0.469 0.809 0.00 0.00 +0.086 C ATOM 43 C LIG 1 7.329 -0.585 0.788 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.771 1.905 0.575 0.00 0.00 +0.106 C ATOM 45 N LIG 1 7.354 2.143 -0.760 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 7.462 3.574 -1.030 0.00 0.00 +0.105 C ATOM 47 C LIG 1 6.601 1.437 -1.815 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.183 0.948 -1.434 0.00 0.00 +0.122 C ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7