REMARK Name = BDB018030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.556 -0.491 0.613 0.00 0.00 -0.270 N ATOM 2 C LIG 1 2.043 0.809 0.628 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.547 1.835 0.193 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.702 0.807 1.327 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.400 1.376 0.420 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.503 0.287 0.452 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.440 0.371 -0.730 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.735 0.637 -0.277 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.805 0.790 -1.132 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.547 0.668 -2.498 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.252 0.400 -2.975 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.842 0.842 -3.620 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.760 0.700 1.109 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.581 0.858 1.676 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.183 0.250 -2.086 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.706 -0.971 0.549 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.498 0.481 1.652 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.242 0.443 2.846 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.363 -0.666 1.526 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.677 -1.409 1.299 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -0.840 2.802 0.712 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.139 3.660 -0.360 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.017 3.202 -1.617 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.565 4.972 -0.148 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -1.934 6.002 -1.478 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.703 5.457 1.150 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.417 4.622 2.229 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.992 3.307 2.014 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.306 -1.746 -0.964 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.496 -2.643 -0.268 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.263 -2.221 0.246 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.816 -0.898 0.087 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.658 -0.011 -0.599 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.895 -0.422 -1.115 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 8.307 -3.025 -0.899 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.604 -2.226 -1.491 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 7.899 -1.729 -2.711 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.173 -1.236 -3.137 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.433 -2.190 0.921 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.153 -2.781 -0.253 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.898 -4.084 -0.076 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.660 -2.816 -0.318 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6