REMARK Name = BDB029138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.482 -0.575 3.147 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.542 -0.137 2.260 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -3.808 1.166 1.934 0.00 0.00 +0.149 A ATOM 4 C LIG 1 -4.915 1.183 1.115 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -5.407 2.458 0.642 0.00 0.00 +0.263 A ATOM 6 N LIG 1 -4.653 3.538 1.116 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -3.552 3.362 1.946 0.00 0.00 +0.204 A ATOM 8 C LIG 1 -5.073 4.869 0.734 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -6.384 2.570 -0.093 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -5.346 -0.156 0.942 0.00 0.00 +0.017 A ATOM 11 N LIG 1 -3.086 2.223 2.372 0.00 0.00 -0.219 NA ATOM 12 C LIG 1 -4.476 -0.954 1.665 0.00 0.00 +0.097 A BRANCH 10 13 ATOM 13 C LIG 1 -6.466 -0.677 0.190 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -7.589 -1.193 0.843 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -7.638 -1.239 2.185 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -8.677 -1.656 0.107 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -9.743 -2.154 0.752 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -8.662 -1.613 -1.289 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -7.547 -1.083 -1.950 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -6.445 -0.629 -1.211 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -7.466 -0.995 -3.427 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.413 -1.152 -4.026 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.634 -0.714 -4.088 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -9.351 -0.172 -3.614 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.508 -0.500 -5.072 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -9.750 -2.121 -1.952 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -9.542 -2.194 -2.904 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 10 13 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 -0.570 0.627 2.253 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.146 1.433 2.511 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.137 -0.621 2.448 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.629 -1.698 2.145 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.783 0.337 0.605 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.181 1.624 0.575 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.340 2.557 1.082 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.104 2.268 1.634 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.146 3.558 2.263 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.689 0.935 1.676 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.545 -0.029 1.141 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 3.882 -1.926 2.219 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.570 -1.244 1.033 0.00 0.00 +0.086 C ATOM 41 N LIG 1 3.602 -0.673 0.051 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.286 -0.153 -1.160 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.165 -1.247 -1.805 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.170 -1.851 -0.901 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 5.461 -2.313 0.317 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 7.281 -0.959 -0.555 0.00 0.00 +0.100 C BRANCH 46 47 ATOM 47 C LIG 1 8.202 -0.655 -1.715 0.00 0.00 +0.078 C ATOM 48 C LIG 1 9.095 0.573 -1.554 0.00 0.00 +0.018 C ATOM 49 C LIG 1 7.972 0.603 -2.546 0.00 0.00 +0.018 C BRANCH 47 50 ATOM 50 C LIG 1 8.790 -1.876 -2.377 0.00 0.00 +0.397 C ATOM 51 F LIG 1 7.908 -2.465 -3.217 0.00 0.00 -0.170 F ATOM 52 F LIG 1 9.879 -1.547 -3.121 0.00 0.00 -0.170 F ATOM 53 F LIG 1 9.198 -2.790 -1.465 0.00 0.00 -0.170 F ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 1 30 TORSDOF 10