REMARK Name = BDB050100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.002 -1.554 -0.307 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -3.705 -2.400 0.740 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -5.179 -2.740 0.400 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -5.853 -1.563 -0.195 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.723 -0.756 0.413 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -5.196 -1.283 -1.504 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.423 -2.477 -2.472 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -4.960 -3.758 -1.914 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -4.729 -4.796 -2.811 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -4.834 -4.666 -4.030 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -4.318 -6.122 -2.223 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.303 -3.993 -0.507 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.716 -1.011 -1.319 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.222 -1.066 0.209 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.350 -0.712 1.234 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -1.027 -0.883 1.072 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.546 -1.384 -0.130 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.655 -1.734 -1.153 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.723 -1.568 -0.990 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.550 -0.817 0.411 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.366 -1.979 0.234 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.775 -1.668 0.727 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 4.785 -1.197 2.180 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 6.108 -1.158 2.723 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.906 -0.060 2.259 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 6.554 2.459 2.114 0.00 0.00 +0.125 A ATOM 27 C LIG 1 6.506 1.269 2.866 0.00 0.00 +0.020 A ATOM 28 C LIG 1 6.137 1.331 4.222 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.792 2.545 4.815 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.820 3.713 4.062 0.00 0.00 +0.004 A ATOM 31 C LIG 1 6.198 3.673 2.718 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 7.144 3.526 0.061 0.00 0.00 +0.277 C ATOM 33 O LIG 1 6.949 2.330 0.808 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.123 -0.141 -2.376 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -2.896 1.204 -2.065 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -2.892 -0.668 -3.463 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.461 2.162 -3.082 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -2.031 1.884 -4.497 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -1.002 2.221 -3.465 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -3.361 1.818 -0.804 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 C LIG 1 -2.376 2.748 -0.124 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -1.003 2.461 -0.077 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -0.118 3.292 0.612 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -0.600 4.417 1.273 0.00 0.00 +0.041 A ATOM 45 CL LIG 1 0.486 5.437 2.133 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -1.961 4.717 1.249 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -2.845 3.883 0.556 0.00 0.00 +0.006 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 13