REMARK Name = BDB048224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.325 1.521 -1.744 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -1.355 0.761 -1.155 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.539 1.387 -0.707 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.634 2.779 -0.845 0.00 0.00 +0.048 A ATOM 5 N LIG 1 -3.849 3.159 -0.324 0.00 0.00 -0.354 N ATOM 6 H LIG 1 -4.180 4.113 -0.283 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 -4.557 2.067 0.119 0.00 0.00 +0.052 A ATOM 8 C LIG 1 -5.832 1.982 0.702 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -6.809 3.064 1.070 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -8.104 2.257 1.243 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -7.694 0.845 1.685 0.00 0.00 +0.036 C ATOM 12 C LIG 1 -6.345 0.725 1.056 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -5.585 -0.392 0.831 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -5.855 -1.803 1.089 0.00 0.00 +0.260 A ATOM 15 O LIG 1 -6.870 -2.257 1.571 0.00 0.00 -0.267 OA ATOM 16 N LIG 1 -4.754 -2.484 0.670 0.00 0.00 -0.289 N ATOM 17 H LIG 1 -4.665 -3.487 0.709 0.00 0.00 +0.172 HD ATOM 18 C LIG 1 -3.804 -1.662 0.140 0.00 0.00 +0.260 A ATOM 19 O LIG 1 -2.745 -2.009 -0.341 0.00 0.00 -0.267 OA ATOM 20 C LIG 1 -4.321 -0.301 0.255 0.00 0.00 +0.062 A ATOM 21 C LIG 1 -1.620 3.561 -1.414 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -3.761 0.929 -0.116 0.00 0.00 +0.021 A ATOM 23 C LIG 1 -0.466 2.907 -1.864 0.00 0.00 +0.012 A ENDROOT BRANCH 1 27 ATOM 24 C LIG 1 2.458 -0.708 -2.115 0.00 0.00 +0.096 A ATOM 25 S LIG 1 2.790 -0.005 -3.648 0.00 0.00 -0.078 S ATOM 26 C LIG 1 1.485 1.087 -3.421 0.00 0.00 +0.075 A ATOM 27 C LIG 1 0.870 0.834 -2.212 0.00 0.00 +0.078 A ATOM 28 N LIG 1 1.449 -0.175 -1.459 0.00 0.00 -0.242 NA BRANCH 24 29 ATOM 29 C LIG 1 3.290 -1.837 -1.592 0.00 0.00 +0.167 C BRANCH 29 31 ATOM 30 C LIG 1 5.414 -2.191 -0.434 0.00 0.00 +0.213 C ATOM 31 N LIG 1 4.502 -1.318 -0.987 0.00 0.00 -0.309 N ATOM 32 H LIG 1 4.499 -0.351 -0.675 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 5.301 -3.410 -0.505 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 6.566 -1.484 0.257 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 7.568 -2.471 0.857 0.00 0.00 +0.009 C BRANCH 35 37 ATOM 36 C LIG 1 9.729 -2.715 2.134 0.00 0.00 +0.004 C ATOM 37 C LIG 1 8.786 -1.749 1.433 0.00 0.00 -0.003 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 31 ENDBRANCH 24 29 ENDBRANCH 1 27 TORSDOF 6