REMARK Name = BDB007379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.299 1.100 -0.817 0.00 0.00 +0.150 C ATOM 2 C LIG 1 0.089 -0.426 -0.841 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.227 -0.605 -0.023 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.465 -1.077 -0.767 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.940 -2.246 -0.171 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.058 -2.915 -0.621 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.721 -2.369 -1.720 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.263 -1.191 -2.337 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.128 -3.151 -2.335 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.124 -2.607 0.886 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.217 -3.438 1.451 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.124 -0.532 -1.859 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.054 -1.731 1.030 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.158 -1.863 1.846 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.477 0.778 0.642 0.00 0.00 +0.097 C ATOM 16 N LIG 1 -0.194 1.488 0.528 0.00 0.00 -0.298 NA ATOM 17 H LIG 1 -0.343 2.498 0.570 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.164 -1.125 -2.193 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.227 -2.530 -2.224 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.223 -3.207 -1.066 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.295 -3.235 -3.426 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.352 -4.957 -3.433 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.317 -2.546 -4.635 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.271 -1.153 -4.630 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.197 -0.447 -3.422 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 15 26 ATOM 26 C LIG 1 -1.939 0.801 2.071 0.00 0.00 -0.008 C ATOM 27 C LIG 1 -3.173 1.122 2.495 0.00 0.00 -0.072 C ATOM 28 C LIG 1 -3.575 1.148 3.949 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -4.908 1.889 3.926 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.522 1.482 2.596 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -4.342 1.515 1.630 0.00 0.00 +0.030 C ENDBRANCH 15 26 BRANCH 1 33 ATOM 32 O LIG 1 2.206 1.945 -2.032 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 1.771 1.501 -0.973 0.00 0.00 +0.231 C ATOM 34 N LIG 1 2.541 1.277 0.145 0.00 0.00 -0.311 N ATOM 35 H LIG 1 2.058 0.908 0.963 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 3.976 1.502 0.190 0.00 0.00 +0.073 C ATOM 37 C LIG 1 4.729 0.531 -0.733 0.00 0.00 +0.025 C ATOM 38 C LIG 1 6.242 0.729 -0.643 0.00 0.00 +0.033 C ATOM 39 C LIG 1 6.748 0.615 0.793 0.00 0.00 +0.115 C ATOM 40 C LIG 1 6.003 1.573 1.722 0.00 0.00 +0.033 C ATOM 41 C LIG 1 4.485 1.401 1.633 0.00 0.00 +0.025 C BRANCH 39 42 ATOM 42 O LIG 1 6.562 -0.717 1.267 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 7.012 -1.318 0.648 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 5