REMARK Name = BDB008724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.148 -1.626 -0.611 0.00 0.00 +0.163 A ATOM 2 N LIG 1 0.971 -1.136 -0.055 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.092 -1.705 -0.732 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.509 -2.583 -1.614 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.152 -3.400 -2.449 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.485 -3.269 -2.318 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.161 -2.442 -1.498 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.482 -1.610 -0.684 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.864 -2.530 -1.536 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.887 -1.623 -0.247 0.00 0.00 +0.124 A ATOM 11 C LIG 1 4.599 -2.046 -0.571 0.00 0.00 +0.077 A ATOM 12 C LIG 1 3.520 -1.232 -0.252 0.00 0.00 +0.110 A ATOM 13 N LIG 1 3.667 -0.031 0.351 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.926 0.358 0.651 0.00 0.00 +0.115 A ATOM 15 C LIG 1 6.056 -0.395 0.378 0.00 0.00 +0.065 A BRANCH 10 17 ATOM 16 C LIG 1 8.218 -2.094 -0.315 0.00 0.00 +0.277 C ATOM 17 O LIG 1 6.882 -2.494 -0.593 0.00 0.00 -0.495 OA ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -2.289 -4.165 -3.224 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.505 -4.214 -3.289 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.471 -4.940 -3.992 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -0.527 -4.742 -3.785 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.162 -0.728 0.147 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.675 0.154 0.257 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.605 -0.549 -0.078 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.827 0.415 -1.244 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.239 -0.055 1.231 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.975 1.380 1.772 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.399 1.335 2.367 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.751 0.306 1.272 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.858 -0.312 1.145 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.539 1.144 0.876 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.949 1.819 -0.282 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.631 3.167 -0.476 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.096 3.876 0.488 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.478 3.216 1.662 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.160 1.869 1.855 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.418 5.337 0.288 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.581 5.712 0.890 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.546 6.153 0.796 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.550 5.683 -1.022 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10