REMARK Name = BDB029126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.799 -2.165 1.016 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.520 -2.303 -0.138 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.412 -1.256 -0.220 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.298 -1.207 -1.368 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.108 -2.277 -2.252 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.128 -3.238 -2.048 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.929 -2.327 -3.442 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.119 -0.311 -1.549 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.208 -0.424 0.920 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.318 -3.295 -1.034 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.203 -1.024 1.665 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.820 0.841 1.295 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.200 1.116 2.615 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.027 0.204 3.586 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.778 2.340 2.942 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.143 2.594 4.210 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.005 3.309 1.966 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -4.635 3.052 0.646 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.028 1.828 0.319 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -4.856 4.042 -0.433 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.551 5.223 -0.319 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.409 3.545 -1.588 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.777 2.606 -1.661 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.649 4.214 -2.306 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -5.620 4.479 2.320 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -5.723 4.486 3.289 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.741 -3.065 1.457 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.704 -2.287 -0.354 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.146 -2.420 -0.913 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.636 -2.629 0.985 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.583 -2.634 1.767 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.019 -0.729 -1.156 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.789 -0.299 -2.421 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.584 -0.540 -2.982 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.556 -1.203 -2.341 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.053 -1.423 -3.153 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.774 -1.653 -1.037 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.031 -1.427 -0.460 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 6.652 0.522 1.056 0.00 0.00 +0.170 C ATOM 40 C LIG 1 7.317 0.573 -0.322 0.00 0.00 +0.213 C ATOM 41 F LIG 1 8.039 1.700 -0.513 0.00 0.00 -0.241 F ATOM 42 C LIG 1 6.128 0.483 -1.273 0.00 0.00 +0.146 C ATOM 43 N LIG 1 5.261 -0.493 -0.615 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.543 -0.531 0.831 0.00 0.00 +0.141 C BRANCH 39 46 ATOM 45 C LIG 1 6.929 2.724 1.946 0.00 0.00 +0.194 C ATOM 46 O LIG 1 6.021 1.754 1.443 0.00 0.00 -0.375 OA ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8