REMARK Name = BDB029187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.341 -0.470 -2.574 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.882 -1.480 -1.827 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.062 -1.022 -1.282 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.839 -1.930 -0.468 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.233 -3.184 -0.319 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.026 -3.496 -0.929 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.922 -4.169 0.486 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.923 -1.629 0.025 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.238 0.325 -1.696 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.316 -2.701 -1.675 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.153 0.636 -2.499 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.286 1.276 -1.377 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.019 1.910 -2.381 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.777 1.656 -3.677 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.021 2.812 -2.046 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.729 3.422 -3.011 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.314 3.105 -0.714 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.589 2.486 0.311 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.577 1.570 -0.035 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.806 2.736 1.767 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.080 2.239 2.620 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.840 3.547 2.127 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.978 3.754 3.106 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.415 4.009 1.430 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.315 4.010 -0.454 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.671 4.303 -1.318 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.119 -0.569 -3.352 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.373 -1.308 -1.577 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.302 -2.076 -1.531 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.117 -0.318 -2.511 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.819 0.670 -2.720 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 3.429 -0.468 0.436 0.00 0.00 +0.126 A ATOM 33 N LIG 1 3.539 -1.556 1.213 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 2.619 -2.534 1.071 0.00 0.00 +0.235 A ATOM 35 F LIG 1 2.764 -3.607 1.868 0.00 0.00 -0.182 F ATOM 36 C LIG 1 1.566 -2.497 0.171 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.466 -3.824 0.074 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 1.443 -1.372 -0.645 0.00 0.00 +0.060 A ATOM 39 C LIG 1 2.387 -0.352 -0.494 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 N LIG 1 7.239 -0.245 0.607 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 6.357 -0.307 1.804 0.00 0.00 +0.106 C ATOM 42 C LIG 1 5.165 0.693 1.791 0.00 0.00 +0.086 C ATOM 43 C LIG 1 4.338 0.649 3.076 0.00 0.00 +0.029 C ATOM 44 N LIG 1 4.351 0.587 0.546 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.211 0.687 -0.660 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.388 -0.324 -0.607 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 9.188 0.915 1.643 0.00 0.00 +0.020 C ATOM 48 C LIG 1 8.101 0.945 0.574 0.00 0.00 +0.081 C ENDBRANCH 40 48 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8