REMARK Name = BDB010176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.062 -1.849 0.837 0.00 0.00 +0.235 A ATOM 2 N LIG 1 -1.124 -1.332 -0.042 0.00 0.00 -0.300 N ATOM 3 C LIG 1 0.128 -1.670 0.450 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.143 -2.466 1.549 0.00 0.00 +0.186 A ATOM 5 N LIG 1 0.790 -3.063 2.302 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.032 -2.816 1.869 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.391 -2.044 0.817 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.450 -1.426 0.082 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.479 -2.567 1.780 0.00 0.00 -0.191 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.194 0.036 -0.697 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -5.291 -0.804 0.126 0.00 0.00 +0.061 A ATOM 12 N LIG 1 -3.977 -0.808 -0.108 0.00 0.00 -0.169 NA ATOM 13 N LIG 1 -3.453 -1.663 0.802 0.00 0.00 -0.204 N ATOM 14 C LIG 1 -4.437 -2.197 1.619 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -4.169 -3.161 2.716 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -5.631 -1.657 1.192 0.00 0.00 +0.048 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.141 -3.462 2.657 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.025 -4.196 3.624 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.378 -3.156 2.196 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.977 -3.643 2.798 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.797 -0.596 -0.974 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.161 0.192 -1.029 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.184 -0.158 -1.189 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.109 -1.308 -1.578 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.749 0.651 -0.021 0.00 0.00 +0.009 C ATOM 26 C LIG 1 2.997 1.965 0.338 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.374 2.583 0.650 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.976 1.555 -0.330 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.363 -0.711 -1.342 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 C LIG 1 -1.208 0.796 -1.348 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.706 1.418 -2.503 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.536 2.803 -2.557 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.872 3.605 -1.458 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -1.408 2.992 -0.318 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.577 1.605 -0.265 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -0.707 5.103 -1.524 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.561 5.683 -0.300 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.386 5.483 -2.246 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.772 5.718 -2.107 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9