REMARK Name = BDB055978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.624 -3.645 -0.769 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.678 -4.158 0.060 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 2.339 -4.954 0.507 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.414 -3.367 0.140 0.00 0.00 +0.045 C BRANCH 4 5 ATOM 5 C LIG 1 -0.831 -2.767 -0.534 0.00 0.00 +0.077 C BRANCH 5 6 ATOM 6 C LIG 1 -1.775 -2.282 0.563 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -2.188 -0.974 0.396 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -2.040 -0.560 -0.516 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.126 -2.990 1.502 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.169 -0.366 1.281 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -3.003 1.169 1.358 0.00 0.00 +0.011 C ATOM 12 C LIG 1 -3.355 1.834 0.013 0.00 0.00 +0.021 C ATOM 13 C LIG 1 -4.810 1.505 -0.392 0.00 0.00 +0.048 C ATOM 14 C LIG 1 -4.958 -0.035 -0.483 0.00 0.00 +0.021 C ATOM 15 C LIG 1 -5.764 2.018 0.712 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -5.422 1.364 2.062 0.00 0.00 -0.009 C ATOM 17 C LIG 1 -5.577 -0.161 1.938 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.967 1.706 2.435 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -4.618 -0.704 0.863 0.00 0.00 +0.011 C BRANCH 13 20 ATOM 20 C LIG 1 -5.144 2.141 -1.747 0.00 0.00 +0.217 C ATOM 21 O LIG 1 -5.458 1.500 -2.744 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 -5.057 3.499 -1.821 0.00 0.00 -0.329 N ATOM 23 H LIG 1 -4.972 4.096 -1.011 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.337 3.924 -2.697 0.00 0.00 +0.145 HD ENDBRANCH 13 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 25 C LIG 1 -2.689 -3.167 -2.234 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.545 -3.783 -1.438 0.00 0.00 +0.009 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 2.203 -2.450 -1.576 0.00 0.00 +0.094 C BRANCH 27 28 ATOM 28 N LIG 1 1.362 -2.083 -2.736 0.00 0.00 -0.324 NA ATOM 29 H LIG 1 1.570 -2.719 -3.506 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 1.686 -1.158 -3.040 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.481 -1.192 -0.690 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 N LIG 1 2.866 0.000 -1.503 0.00 0.00 -0.286 NA ATOM 33 C LIG 1 2.585 1.312 -0.855 0.00 0.00 +0.033 C ATOM 34 C LIG 1 2.900 2.471 -1.839 0.00 0.00 +0.029 C ATOM 35 C LIG 1 1.086 1.468 -0.499 0.00 0.00 +0.029 C ATOM 36 C LIG 1 3.435 1.474 0.425 0.00 0.00 +0.135 C ATOM 37 N LIG 1 4.851 1.134 0.249 0.00 0.00 -0.267 N ATOM 38 C LIG 1 5.303 0.306 -0.778 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.488 -0.019 -0.907 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 4.304 -0.097 -1.872 0.00 0.00 +0.181 C BRANCH 37 41 ATOM 41 C LIG 1 5.700 1.411 1.364 0.00 0.00 +0.055 A ATOM 42 C LIG 1 6.302 0.407 2.146 0.00 0.00 +0.062 A ATOM 43 CL LIG 1 5.936 -1.274 1.952 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 7.142 0.755 3.210 0.00 0.00 +0.022 A ATOM 45 C LIG 1 7.380 2.097 3.510 0.00 0.00 +0.002 A ATOM 46 C LIG 1 6.769 3.096 2.757 0.00 0.00 +0.002 A ATOM 47 C LIG 1 5.930 2.756 1.694 0.00 0.00 +0.025 A ENDBRANCH 37 41 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 12