REMARK Name = BDB019206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.989 0.189 0.952 0.00 0.00 +0.060 A ATOM 2 C LIG 1 4.809 0.969 0.896 0.00 0.00 +0.026 A ATOM 3 C LIG 1 3.836 0.347 0.126 0.00 0.00 +0.024 A ATOM 4 C LIG 1 3.937 -0.932 -0.567 0.00 0.00 +0.093 A ATOM 5 N LIG 1 2.780 -1.189 -1.215 0.00 0.00 -0.171 NA ATOM 6 N LIG 1 2.019 -0.140 -0.906 0.00 0.00 -0.262 N ATOM 7 C LIG 1 0.676 0.144 -1.355 0.00 0.00 +0.135 C ATOM 8 C LIG 1 -0.410 -0.735 -0.732 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.551 0.282 -0.477 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.629 -0.248 0.437 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.847 -0.274 -0.249 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.015 -0.725 0.327 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.940 -1.167 1.649 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.726 -1.149 2.357 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.364 -1.741 2.428 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.687 0.218 -1.537 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.419 0.314 -2.225 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.555 -0.685 1.750 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -0.821 1.477 0.036 0.00 0.00 -0.279 NA ATOM 20 C LIG 1 -2.369 0.589 -1.780 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -1.947 1.069 -2.821 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.419 1.563 -0.767 0.00 0.00 +0.089 C ATOM 23 C LIG 1 1.666 1.937 0.103 0.00 0.00 +0.076 C ATOM 24 C LIG 1 5.120 -1.684 -0.496 0.00 0.00 +0.031 A ATOM 25 C LIG 1 2.588 0.817 -0.137 0.00 0.00 +0.049 A ATOM 26 C LIG 1 6.135 -1.080 0.285 0.00 0.00 +0.017 A ENDROOT BRANCH 8 27 ATOM 27 C LIG 1 -0.777 -1.998 -1.495 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.063 -3.171 -0.774 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -0.994 -3.146 0.567 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.422 -4.355 -1.420 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.780 -5.775 -0.515 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.502 -4.392 -2.809 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.222 -3.242 -3.545 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.864 -2.055 -2.895 0.00 0.00 +0.007 A ENDBRANCH 8 27 BRANCH 1 36 ATOM 35 O LIG 1 7.096 1.814 2.348 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.110 0.752 1.752 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.196 -0.040 1.769 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.836 0.452 2.325 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 19 39 ATOM 39 C LIG 1 -1.527 2.761 0.060 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.497 2.845 1.200 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.549 4.080 2.068 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.020 2.792 2.631 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 19 39 TORSDOF 5