REMARK Name = BDB006495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.139 -4.260 -2.145 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.117 -3.196 -1.134 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.673 -2.025 -0.914 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.075 -1.296 0.116 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.608 -0.073 0.564 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.776 0.406 -0.039 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.403 -0.315 -1.056 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.049 -2.001 0.512 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.850 -1.522 -1.509 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.170 -3.160 -0.232 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.284 -4.134 -0.043 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.649 0.173 -1.711 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.487 0.941 -0.929 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.328 0.971 0.068 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.904 -0.138 -2.868 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.771 1.405 -1.427 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.607 2.565 -2.414 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.666 1.774 -0.252 0.00 0.00 -0.027 A ATOM 19 C LIG 1 7.750 0.947 0.087 0.00 0.00 +0.019 A ATOM 20 C LIG 1 8.592 1.241 1.180 0.00 0.00 +0.073 A ATOM 21 C LIG 1 8.325 2.385 1.939 0.00 0.00 +0.053 A ATOM 22 CL LIG 1 9.293 2.833 3.297 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 7.244 3.211 1.619 0.00 0.00 +0.021 A ATOM 24 C LIG 1 6.418 2.906 0.535 0.00 0.00 +0.007 A BRANCH 20 25 ATOM 25 C LIG 1 9.747 0.333 1.508 0.00 0.00 +0.419 C ATOM 26 F LIG 1 9.657 -0.216 2.751 0.00 0.00 -0.166 F ATOM 27 F LIG 1 9.850 -0.728 0.654 0.00 0.00 -0.166 F ATOM 28 F LIG 1 10.954 0.959 1.447 0.00 0.00 -0.166 F ENDBRANCH 20 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -1.942 -1.599 1.601 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.255 -1.032 1.116 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.459 -1.488 1.673 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.684 -0.949 1.266 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.737 0.068 0.304 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -4.532 0.527 -0.247 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.307 -0.010 0.158 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -7.024 0.624 -0.136 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -7.809 1.494 0.650 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -9.052 1.949 0.174 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -9.522 1.552 -1.077 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.756 0.700 -1.864 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.522 0.241 -1.398 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -7.335 1.984 1.970 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -6.193 2.221 2.312 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -8.360 2.152 2.829 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -7.920 2.459 3.650 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9