REMARK Name = BDB019310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.747 0.449 -0.573 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.618 1.261 -0.760 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.405 0.867 -0.179 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.182 1.492 -0.208 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.369 0.713 0.472 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.099 0.926 0.698 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.887 0.621 -0.605 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.148 -0.121 -0.109 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.837 -0.943 -1.173 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.143 -0.478 -1.345 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.016 -1.029 -2.258 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.541 -2.093 -3.026 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.230 -2.577 -2.871 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.582 -2.829 -4.184 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.398 0.576 -0.480 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.268 1.081 -0.405 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.365 -2.001 -1.935 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.600 -0.909 1.023 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.289 0.868 0.311 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.251 1.740 1.166 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.719 -0.010 1.779 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.328 -0.724 2.648 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.413 -1.377 1.804 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.038 -0.382 0.959 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.344 -0.318 0.552 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.449 -1.155 0.737 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.657 -0.747 0.154 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.112 1.779 -1.566 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.041 1.543 -2.950 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.772 0.302 -3.389 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.254 2.565 -3.875 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.178 2.248 -5.566 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.544 3.854 -3.434 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.621 4.111 -2.067 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.410 3.083 -1.141 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 39 ATOM 36 C LIG 1 9.464 1.003 -0.966 0.00 0.00 +0.128 C ATOM 37 N LIG 1 8.181 0.519 -0.522 0.00 0.00 -0.314 N ATOM 38 H LIG 1 8.101 0.213 0.438 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 7.029 0.886 -1.191 0.00 0.00 +0.244 C ATOM 40 O LIG 1 7.027 1.559 -2.214 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 18 41 ATOM 41 C LIG 1 -2.463 -1.849 1.733 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.682 -1.399 2.574 0.00 0.00 -0.003 C ATOM 43 C LIG 1 -3.323 -0.591 3.820 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -4.466 -2.648 3.011 0.00 0.00 +0.008 C ENDBRANCH 41 42 ENDBRANCH 18 41 TORSDOF 4