REMARK Name = BDB027416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.582 -0.752 -0.002 0.00 0.00 +0.077 A ATOM 2 N LIG 1 -1.907 -1.656 -0.747 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.556 -1.663 -0.646 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.202 -0.811 0.162 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.515 0.109 0.940 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.919 0.135 0.844 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.866 -0.804 -0.452 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.167 -1.984 -0.220 0.00 0.00 +0.084 A ATOM 9 C LIG 1 -4.776 -1.955 -0.072 0.00 0.00 +0.139 A ATOM 10 F LIG 1 -4.161 -3.120 0.186 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.040 -0.766 -0.148 0.00 0.00 +0.071 A ATOM 12 C LIG 1 -4.771 0.406 -0.377 0.00 0.00 +0.139 A ATOM 13 F LIG 1 -4.144 1.589 -0.465 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -6.159 0.394 -0.527 0.00 0.00 +0.084 A BRANCH 7 16 ATOM 15 C LIG 1 -8.978 -1.887 -0.582 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -8.217 -0.685 -0.615 0.00 0.00 -0.495 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 1.596 -0.871 0.239 0.00 0.00 -0.326 N ATOM 18 C LIG 1 2.341 -0.681 -1.031 0.00 0.00 +0.133 C ATOM 19 C LIG 1 3.565 -1.647 -1.229 0.00 0.00 +0.075 C ATOM 20 C LIG 1 3.073 -3.069 -0.869 0.00 0.00 +0.031 C ATOM 21 C LIG 1 2.462 -3.186 0.532 0.00 0.00 +0.021 C ATOM 22 C LIG 1 2.108 -1.858 1.194 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 C LIG 1 4.802 -1.232 -0.406 0.00 0.00 +0.064 A ATOM 24 N LIG 1 4.765 -0.053 0.264 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 5.863 0.309 0.960 0.00 0.00 +0.130 A ATOM 26 CL LIG 1 5.710 1.794 1.803 0.00 0.00 -0.062 Cl ATOM 27 C LIG 1 7.027 -0.430 1.028 0.00 0.00 +0.040 A ATOM 28 C LIG 1 7.071 -1.625 0.324 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.953 -2.029 -0.403 0.00 0.00 +0.025 A ENDBRANCH 19 23 BRANCH 19 30 ATOM 30 N LIG 1 3.957 -1.668 -2.666 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 3.141 -1.873 -3.242 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 4.250 -0.724 -2.927 0.00 0.00 +0.119 HD ENDBRANCH 19 30 ENDBRANCH 4 17 BRANCH 5 33 ATOM 33 C LIG 1 0.177 1.103 1.842 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 0.494 2.333 1.145 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -0.351 3.391 0.949 0.00 0.00 +0.166 A ATOM 36 C LIG 1 0.409 4.329 0.271 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -0.234 5.529 -0.077 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -1.539 5.681 0.244 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -2.152 4.681 0.916 0.00 0.00 +0.225 A ATOM 40 N LIG 1 1.694 3.868 0.064 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 -1.638 3.502 1.321 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 1.713 2.673 0.621 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 0.399 6.562 -0.759 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -0.261 7.144 -1.257 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 1.229 6.256 -1.255 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8