REMARK Name = BDB029225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.836 0.863 -2.839 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.984 0.423 -2.068 0.00 0.00 -0.322 N ATOM 3 C LIG 1 3.448 -0.864 -2.017 0.00 0.00 +0.149 A ATOM 4 C LIG 1 4.572 -0.879 -1.223 0.00 0.00 +0.091 A ATOM 5 C LIG 1 5.259 -2.135 -1.025 0.00 0.00 +0.263 A ATOM 6 N LIG 1 4.645 -3.201 -1.695 0.00 0.00 -0.302 N ATOM 7 C LIG 1 3.499 -3.030 -2.460 0.00 0.00 +0.204 A ATOM 8 C LIG 1 5.244 -4.511 -1.560 0.00 0.00 +0.153 C ATOM 9 O LIG 1 6.277 -2.242 -0.348 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 4.797 0.443 -0.767 0.00 0.00 +0.017 A ATOM 11 N LIG 1 2.865 -1.909 -2.650 0.00 0.00 -0.219 NA ATOM 12 C LIG 1 3.798 1.232 -1.310 0.00 0.00 +0.097 A BRANCH 10 13 ATOM 13 C LIG 1 5.827 0.959 0.107 0.00 0.00 +0.023 A ATOM 14 C LIG 1 6.873 1.733 -0.392 0.00 0.00 +0.170 A ATOM 15 F LIG 1 6.944 2.031 -1.699 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.860 2.199 0.466 0.00 0.00 +0.201 A ATOM 17 F LIG 1 8.871 2.944 -0.009 0.00 0.00 -0.199 F ATOM 18 C LIG 1 7.824 1.909 1.831 0.00 0.00 +0.167 A ATOM 19 C LIG 1 6.780 1.136 2.355 0.00 0.00 +0.081 A ATOM 20 C LIG 1 5.785 0.662 1.478 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 6.635 0.780 3.797 0.00 0.00 +0.245 C ATOM 22 O LIG 1 5.652 0.177 4.212 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 7.629 1.154 4.650 0.00 0.00 -0.325 N ATOM 24 H LIG 1 7.528 0.947 5.633 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 8.429 1.689 4.326 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 8.831 2.406 2.624 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 9.439 2.906 2.041 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 10 13 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 0.169 -0.703 -2.010 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.843 -1.382 -2.374 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.530 0.632 -2.105 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.127 1.585 -1.692 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 -3.119 -1.051 -0.218 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -3.298 -2.385 -0.292 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 -2.354 -3.138 -0.895 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -2.586 -4.461 -0.940 0.00 0.00 -0.182 F ATOM 36 C LIG 1 -1.198 -2.632 -1.465 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.068 -3.697 -2.216 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -1.000 -1.253 -1.416 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -1.974 -0.473 -0.780 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 -5.369 -1.551 2.141 0.00 0.00 +0.029 C ATOM 41 C LIG 1 -5.384 -0.938 0.738 0.00 0.00 +0.086 C ATOM 42 N LIG 1 -4.081 -0.304 0.438 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -4.006 1.160 0.541 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -5.022 1.725 1.560 0.00 0.00 +0.103 C ATOM 45 N LIG 1 -6.433 1.323 1.371 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 -6.536 0.092 0.557 0.00 0.00 +0.106 C BRANCH 45 47 ATOM 47 C LIG 1 -7.250 2.423 0.850 0.00 0.00 +0.093 C BRANCH 47 48 ATOM 48 C LIG 1 -8.754 2.159 0.798 0.00 0.00 +0.128 C BRANCH 48 49 ATOM 49 C LIG 1 -9.373 1.953 2.161 0.00 0.00 +0.391 C ATOM 50 F LIG 1 -8.972 0.812 2.754 0.00 0.00 -0.171 F ATOM 51 F LIG 1 -10.723 1.882 2.038 0.00 0.00 -0.171 F ATOM 52 F LIG 1 -9.106 2.986 2.990 0.00 0.00 -0.171 F ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 1 30 TORSDOF 10