REMARK Name = BDB019208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.205 -1.028 0.623 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.498 -2.285 0.291 0.00 0.00 +0.136 C ATOM 3 C LIG 1 0.967 -3.029 -0.942 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.507 -4.262 -0.565 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.011 -5.166 -1.477 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.958 -4.804 -2.823 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.413 -3.573 -3.226 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 2.571 -5.887 -4.014 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.448 -4.417 0.810 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.774 -5.219 1.331 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.910 -2.673 -2.281 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.865 -3.315 1.424 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.694 -3.188 2.628 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.014 -1.944 0.270 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -1.102 -0.713 1.177 0.00 0.00 +0.135 C ATOM 16 N LIG 1 -2.054 0.279 0.722 0.00 0.00 -0.262 N ATOM 17 C LIG 1 -1.521 1.278 -0.025 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -2.579 2.070 -0.337 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -3.741 1.450 0.279 0.00 0.00 +0.094 A ATOM 20 C LIG 1 -5.011 2.025 0.138 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -5.029 3.221 -0.633 0.00 0.00 +0.064 A ATOM 22 C LIG 1 -3.837 3.810 -1.226 0.00 0.00 -0.036 A ATOM 23 C LIG 1 -3.923 5.088 -2.031 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -2.545 3.230 -1.095 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -0.069 1.092 -0.189 0.00 0.00 +0.076 C ATOM 26 N LIG 1 -3.366 0.326 0.932 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 0.239 0.023 0.918 0.00 0.00 +0.089 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -1.982 -3.079 0.553 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -2.480 -3.836 -0.521 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.094 -3.527 -1.770 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -3.362 -4.899 -0.318 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -3.950 -5.816 -1.651 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -3.768 -5.228 0.972 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -3.285 -4.492 2.052 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.399 -3.428 1.846 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 -6.359 3.865 -0.844 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -6.689 4.596 -1.758 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.228 3.568 0.141 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -8.042 4.055 -0.108 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 2.449 -0.689 -0.042 0.00 0.00 +0.121 C BRANCH 40 43 ATOM 41 C LIG 1 4.312 2.568 0.717 0.00 0.00 +0.121 A ATOM 42 C LIG 1 3.586 1.574 0.051 0.00 0.00 +0.050 A ATOM 43 C LIG 1 3.236 0.376 0.691 0.00 0.00 -0.030 A ATOM 44 C LIG 1 3.645 0.177 2.017 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.374 1.160 2.684 0.00 0.00 +0.004 A ATOM 46 C LIG 1 4.707 2.353 2.036 0.00 0.00 +0.045 A BRANCH 41 47 ATOM 47 O LIG 1 4.569 3.677 -0.038 0.00 0.00 -0.492 OA BRANCH 47 49 ATOM 48 C LIG 1 6.713 4.684 0.485 0.00 0.00 +0.048 C ATOM 49 C LIG 1 5.202 4.799 0.576 0.00 0.00 +0.225 C ENDBRANCH 47 49 ENDBRANCH 41 47 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 7