REMARK Name = BDB018033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.499 -0.188 -0.194 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.939 1.084 -0.343 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.320 2.007 -1.050 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.743 1.210 0.579 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.524 1.608 -0.205 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.548 0.506 0.165 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.652 0.319 -0.848 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.886 0.538 -0.232 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.083 0.444 -0.910 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.019 0.113 -2.264 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.788 -0.115 -2.903 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.478 -0.023 -3.170 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.710 0.845 1.109 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.447 1.043 1.770 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.588 -0.014 -2.191 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.662 -0.670 0.333 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.363 0.854 1.458 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.928 1.086 2.576 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.505 -0.211 1.091 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.820 -0.939 0.836 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -0.993 3.047 -0.056 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.544 3.705 -1.169 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.633 3.050 -2.338 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.005 5.020 -1.083 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.684 5.803 -2.458 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.927 5.707 0.125 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.390 5.071 1.243 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.929 3.753 1.155 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.960 -1.687 -2.161 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.371 -0.499 -2.595 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.233 -0.004 -1.942 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.655 -0.684 -0.860 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.250 -1.893 -0.459 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.388 -2.393 -1.104 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 7.327 -3.440 -2.998 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.162 -2.246 -2.819 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.073 -1.307 -3.151 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.886 -0.415 -2.801 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.230 -1.978 0.656 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.631 -2.230 2.106 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.527 -2.581 3.147 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.514 -3.602 3.746 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -2.176 -3.666 2.357 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6