REMARK Name = BDB018020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.319 0.699 0.933 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.834 -0.576 0.391 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.632 -1.390 1.385 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.889 -1.674 0.846 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.836 -2.415 1.521 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.490 -2.880 2.790 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.232 -2.598 3.355 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.625 -3.814 3.687 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.014 -1.102 -0.410 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.830 -1.144 -1.004 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.290 -1.843 2.650 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.864 -0.405 -0.775 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.733 0.225 -1.813 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.527 -1.264 -0.070 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.334 -0.096 -0.613 0.00 0.00 +0.103 C ATOM 16 C LIG 1 1.825 -0.328 -0.342 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.254 -1.482 -0.300 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.624 0.825 -0.284 0.00 0.00 -0.271 N ATOM 19 C LIG 1 1.972 2.132 -0.228 0.00 0.00 +0.115 C ATOM 20 C LIG 1 0.751 2.061 0.673 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.283 1.168 0.010 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.689 -2.517 -0.923 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.793 -2.513 -2.321 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.751 -1.356 -2.994 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.962 -3.701 -3.040 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.102 -3.672 -4.758 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.031 -4.923 -2.376 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.927 -4.954 -0.988 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.759 -3.765 -0.272 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 4.062 0.780 -0.277 0.00 0.00 +0.036 A ATOM 31 C LIG 1 4.773 -0.326 0.210 0.00 0.00 +0.024 A ATOM 32 C LIG 1 6.176 -0.351 0.221 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.901 0.738 -0.264 0.00 0.00 +0.059 A ATOM 34 C LIG 1 6.213 1.848 -0.757 0.00 0.00 +0.017 A ATOM 35 C LIG 1 4.812 1.866 -0.762 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 8.383 0.762 -0.277 0.00 0.00 +0.337 C ATOM 37 O LIG 1 9.076 1.678 -0.679 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.929 -0.362 0.221 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.895 -0.205 0.151 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 -2.243 1.685 1.480 0.00 0.00 +0.089 C BRANCH 40 43 ATOM 41 C LIG 1 -2.819 4.140 -1.487 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -2.540 3.799 -0.062 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -3.048 2.492 0.508 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.648 3.808 0.957 0.00 0.00 +0.008 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 6