REMARK Name = BDB019321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.155 0.799 2.633 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -2.572 0.414 1.550 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -1.781 -0.358 0.435 0.00 0.00 +0.134 C ATOM 4 N LIG 1 -1.126 -1.599 0.939 0.00 0.00 -0.281 NA ATOM 5 C LIG 1 0.234 -1.221 1.388 0.00 0.00 +0.071 C ATOM 6 C LIG 1 0.481 0.239 0.941 0.00 0.00 +0.082 C ATOM 7 C LIG 1 1.872 0.506 0.461 0.00 0.00 +0.116 A ATOM 8 N LIG 1 2.864 -0.442 0.506 0.00 0.00 -0.327 N ATOM 9 C LIG 1 2.661 -1.787 0.999 0.00 0.00 +0.125 C ATOM 10 C LIG 1 4.021 0.105 0.022 0.00 0.00 +0.069 A ATOM 11 C LIG 1 3.658 1.407 -0.307 0.00 0.00 +0.090 A ATOM 12 C LIG 1 4.617 2.277 -0.847 0.00 0.00 +0.035 A ATOM 13 C LIG 1 5.928 1.811 -1.051 0.00 0.00 -0.020 A ATOM 14 C LIG 1 6.263 0.495 -0.696 0.00 0.00 +0.008 A ATOM 15 C LIG 1 5.318 -0.387 -0.156 0.00 0.00 +0.028 A ATOM 16 N LIG 1 2.336 1.640 -0.021 0.00 0.00 -0.232 NA ATOM 17 C LIG 1 1.222 -2.229 0.775 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -0.599 0.473 -0.126 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -2.869 -0.602 -0.586 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -4.056 -0.009 -0.151 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.221 -0.051 -0.887 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -5.174 -0.722 -2.109 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -3.990 -1.329 -2.565 0.00 0.00 +0.020 A ATOM 24 CL LIG 1 -6.596 -0.816 -3.076 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -2.822 -1.272 -1.798 0.00 0.00 +0.009 A ATOM 26 N LIG 1 -3.876 0.581 1.092 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -4.587 1.055 1.628 0.00 0.00 +0.155 HD ENDROOT BRANCH 18 28 ATOM 28 C LIG 1 -0.912 1.916 -0.499 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.223 2.223 -1.834 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.224 1.239 -2.749 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.535 3.525 -2.228 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.927 3.875 -3.869 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.538 4.554 -1.291 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.228 4.273 0.038 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.918 2.967 0.431 0.00 0.00 +0.007 A ENDBRANCH 18 28 BRANCH 4 36 ATOM 36 C LIG 1 -1.832 -2.397 1.944 0.00 0.00 +0.089 C BRANCH 36 37 ATOM 37 C LIG 1 -3.000 -3.135 1.364 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.227 -4.590 1.701 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.802 -4.202 0.314 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 4 36 BRANCH 13 40 ATOM 40 C LIG 1 6.981 2.732 -1.606 0.00 0.00 +0.191 C BRANCH 40 41 ATOM 41 O LIG 1 7.836 3.190 -0.567 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 7.350 3.098 0.272 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 13 40 TORSDOF 5