REMARK Name = BDB019286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.583 0.215 0.326 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.528 1.040 -0.089 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.252 0.816 0.444 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.073 1.468 0.184 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.165 0.879 0.933 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.293 1.218 0.989 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.996 0.820 -0.324 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.402 0.386 0.127 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.213 -0.338 -0.935 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.456 0.282 -1.089 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.409 -0.150 -1.990 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.079 -1.244 -2.788 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.823 -1.863 -2.684 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.220 -1.831 -3.935 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.551 1.393 -0.271 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.325 2.038 -0.235 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.878 -1.405 -1.759 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.168 -0.304 1.443 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.375 1.603 0.435 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.172 2.563 1.165 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.085 0.479 2.101 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.196 -0.159 3.186 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.991 -0.930 2.624 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.730 -0.121 1.681 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.064 -0.200 1.379 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.102 -1.026 1.822 0.00 0.00 +0.029 A ATOM 27 C LIG 1 5.372 -0.795 1.277 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.927 1.825 -1.465 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.659 1.367 -2.766 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.465 0.053 -2.971 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.596 2.245 -3.849 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.281 1.657 -5.437 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.796 3.608 -3.652 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.059 4.085 -2.370 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.124 3.203 -1.286 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 39 ATOM 36 C LIG 1 9.013 -0.533 -1.069 0.00 0.00 +0.128 C ATOM 37 N LIG 1 7.742 -0.646 -0.398 0.00 0.00 -0.314 N ATOM 38 H LIG 1 7.314 -1.560 -0.354 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 6.932 0.464 -0.252 0.00 0.00 +0.244 C ATOM 40 O LIG 1 7.259 1.592 -0.597 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 18 41 ATOM 41 C LIG 1 -2.037 -1.753 1.434 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.399 -2.392 1.529 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.257 -2.190 2.755 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.646 -3.535 2.486 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 18 41 TORSDOF 4