REMARK Name = BDB019203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.356 1.989 0.779 0.00 0.00 +0.047 C ATOM 2 C LIG 1 4.901 0.852 -0.074 0.00 0.00 -0.009 A ATOM 3 C LIG 1 3.609 0.284 0.013 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.203 -0.813 -0.862 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.921 -1.109 -0.524 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.775 -1.983 -0.821 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -0.177 -1.740 0.410 0.00 0.00 +0.089 C ATOM 8 N LIG 1 -1.599 -1.588 0.025 0.00 0.00 -0.279 NA ATOM 9 C LIG 1 -2.019 -0.231 0.517 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -3.170 0.343 -0.276 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.226 0.646 0.588 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.411 1.197 0.148 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.524 1.445 -1.221 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.476 1.140 -2.108 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.979 2.132 -1.836 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.901 0.297 1.891 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.506 0.394 2.694 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.285 0.580 -1.636 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -0.730 0.621 0.477 0.00 0.00 +0.082 C ATOM 20 C LIG 1 -2.628 -0.259 1.967 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.106 -0.696 2.981 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.292 -0.379 1.012 0.00 0.00 +0.135 C ATOM 23 N LIG 1 1.617 -0.235 0.460 0.00 0.00 -0.262 N ATOM 24 C LIG 1 3.948 -1.436 -1.846 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.234 -0.867 -1.914 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.579 0.602 0.834 0.00 0.00 -0.170 NA ATOM 27 C LIG 1 5.702 0.208 -1.069 0.00 0.00 +0.064 A ENDROOT BRANCH 19 28 ATOM 28 C LIG 1 -0.782 1.981 1.155 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -1.120 3.110 0.389 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.371 2.956 -0.922 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.200 4.382 0.958 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.627 5.747 -0.001 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.939 4.553 2.314 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.598 3.449 3.093 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.521 2.174 2.520 0.00 0.00 +0.007 A ENDBRANCH 19 28 BRANCH 27 36 ATOM 36 C LIG 1 7.103 0.625 -1.335 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.647 0.621 -2.424 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.780 0.933 -0.218 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.684 1.137 -0.536 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 27 36 BRANCH 8 40 ATOM 40 C LIG 1 -2.466 -2.679 0.493 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.570 -3.889 -0.390 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.999 -3.982 -1.783 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.407 -4.805 -0.669 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 5