REMARK Name = BDB004963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.779 0.122 -2.208 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.612 -0.513 -1.761 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.486 -0.711 -2.618 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.401 -0.265 -3.941 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.759 0.361 -4.394 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.844 0.552 -3.533 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.029 0.930 -1.465 0.00 0.00 +0.248 C ATOM 8 N LIG 1 2.825 0.276 -1.274 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.631 -0.072 -0.344 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.384 1.547 -2.461 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 6.737 0.877 1.875 0.00 0.00 +0.155 A ATOM 12 C LIG 1 6.617 1.998 1.045 0.00 0.00 +0.165 A ATOM 13 F LIG 1 7.354 3.094 1.285 0.00 0.00 -0.202 F ATOM 14 C LIG 1 5.742 2.013 -0.038 0.00 0.00 +0.055 A ATOM 15 C LIG 1 4.954 0.891 -0.300 0.00 0.00 +0.040 A ATOM 16 C LIG 1 5.075 -0.247 0.511 0.00 0.00 +0.017 A ATOM 17 C LIG 1 5.961 -0.251 1.596 0.00 0.00 +0.049 A BRANCH 11 19 ATOM 18 C LIG 1 7.801 -0.132 3.754 0.00 0.00 +0.277 C ATOM 19 O LIG 1 7.631 0.994 2.904 0.00 0.00 -0.492 OA ENDBRANCH 11 19 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 20 ATOM 20 C LIG 1 -1.734 -1.393 -2.108 0.00 0.00 +0.137 C BRANCH 20 21 ATOM 21 N LIG 1 -2.312 -0.591 -1.036 0.00 0.00 -0.339 N ATOM 22 H LIG 1 -2.328 0.395 -1.293 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.517 -0.971 -0.412 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -4.149 -0.091 0.520 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -5.356 -0.506 1.147 0.00 0.00 +0.085 A ATOM 26 C LIG 1 -5.982 0.388 2.041 0.00 0.00 +0.062 A ATOM 27 C LIG 1 -5.424 1.647 2.330 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -4.236 2.039 1.739 0.00 0.00 +0.001 A ATOM 29 N LIG 1 -5.877 -1.733 0.894 0.00 0.00 -0.254 NA ATOM 30 C LIG 1 -5.227 -2.567 0.062 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -3.608 1.177 0.848 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.061 -2.242 -0.592 0.00 0.00 +0.043 A BRANCH 26 33 ATOM 33 C LIG 1 -7.262 0.075 2.752 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -7.732 0.833 3.596 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -7.912 -1.082 2.442 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -7.476 -1.758 1.818 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -8.732 -1.340 2.970 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7