REMARK Name = BDB009946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.695 -0.768 -0.760 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.620 -1.613 -0.496 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.849 -2.892 -0.020 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.317 -3.566 0.186 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.289 -2.739 -0.151 0.00 0.00 +0.145 A ATOM 6 N LIG 1 -2.063 -3.411 0.203 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.049 -2.558 -0.100 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.755 -1.542 -0.608 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.920 -1.293 -0.566 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.705 -3.101 -0.107 0.00 0.00 +0.036 A ATOM 11 C LIG 1 3.676 -2.305 0.493 0.00 0.00 +0.122 A ATOM 12 N LIG 1 4.997 -2.606 0.534 0.00 0.00 -0.263 NA ATOM 13 C LIG 1 5.367 -3.782 -0.016 0.00 0.00 +0.111 A ATOM 14 C LIG 1 4.480 -4.664 -0.609 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.132 -4.316 -0.650 0.00 0.00 +0.014 A ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 N LIG 1 -1.551 0.534 -1.220 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -0.690 0.972 -0.924 0.00 0.00 +0.148 HD BRANCH 16 19 ATOM 18 C LIG 1 -2.592 2.476 -2.218 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -2.692 1.440 -1.095 0.00 0.00 +0.072 C BRANCH 19 20 ATOM 20 C LIG 1 -2.625 2.131 0.247 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -3.872 2.710 0.871 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -3.225 1.496 1.477 0.00 0.00 +0.005 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 7 23 ATOM 23 C LIG 1 -4.449 -3.070 0.116 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -4.774 -4.181 0.499 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.406 -2.150 -0.155 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -6.242 -2.626 0.026 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 7 23 BRANCH 8 27 ATOM 27 C LIG 1 1.500 -0.468 -1.254 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.702 0.767 -0.398 0.00 0.00 -0.028 A ATOM 29 C LIG 1 2.183 1.927 -1.028 0.00 0.00 +0.006 A ATOM 30 C LIG 1 2.381 3.108 -0.307 0.00 0.00 +0.013 A ATOM 31 C LIG 1 2.100 3.161 1.064 0.00 0.00 +0.055 A ATOM 32 C LIG 1 1.639 2.002 1.700 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.442 0.819 0.980 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 2.331 4.430 1.848 0.00 0.00 +0.417 C ATOM 35 F LIG 1 2.156 5.556 1.101 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.593 4.506 2.352 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.492 4.559 2.913 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9