REMARK Name = BDB035820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.436 -0.618 -0.877 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.635 -1.030 -1.470 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.887 -1.405 -2.600 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.674 -0.954 -0.436 0.00 0.00 +0.043 A ATOM 5 C LIG 1 4.020 -1.254 -0.541 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.820 -1.092 0.597 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.231 -0.642 1.804 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.857 -0.344 1.896 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.093 -0.507 0.744 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.635 -0.270 0.524 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.260 0.010 -1.360 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.972 -0.119 -0.785 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.832 -0.511 -1.514 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.996 -0.784 -2.873 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.244 -0.662 -3.482 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.353 -0.270 -2.736 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -5.522 2.071 0.554 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -4.397 1.069 0.902 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -4.561 0.441 -0.522 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -5.191 1.819 -0.931 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -5.620 -0.749 -0.507 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.421 -2.046 -0.117 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.213 -2.654 0.368 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -6.617 -2.674 -0.277 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -7.505 -1.820 -0.726 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -6.878 -0.607 -0.873 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -5.695 3.684 2.356 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -5.319 3.425 1.010 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 2.237 0.148 3.175 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.079 0.133 4.242 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.156 -0.598 3.538 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.780 1.426 3.066 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 6.300 -1.405 0.541 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 7.140 -0.273 0.938 0.00 0.00 -0.305 NA ATOM 35 H LIG 1 8.084 -0.615 1.131 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.128 0.784 -0.098 0.00 0.00 +0.105 C ATOM 37 C LIG 1 8.113 1.890 0.326 0.00 0.00 +0.180 C ATOM 38 O LIG 1 9.170 1.300 -0.482 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 8.181 0.500 -1.185 0.00 0.00 +0.180 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8