REMARK Name = BDB040955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.292 1.524 -0.094 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.973 0.609 0.730 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.444 -0.592 1.161 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.292 -1.025 2.201 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.299 -0.167 2.392 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.144 -2.216 3.074 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.182 -1.165 0.621 0.00 0.00 +0.084 C ATOM 8 C LIG 1 0.151 -0.450 -0.712 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.218 0.707 1.349 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.053 1.081 -0.608 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.820 1.856 -1.017 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.967 -1.212 1.627 0.00 0.00 -0.028 A ATOM 13 C LIG 1 1.409 -0.228 2.508 0.00 0.00 -0.009 A ATOM 14 C LIG 1 0.891 1.151 2.763 0.00 0.00 +0.052 C ATOM 15 S LIG 1 2.766 -0.748 3.429 0.00 0.00 -0.102 S ATOM 16 C LIG 1 2.776 -2.280 2.696 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.773 -2.404 1.766 0.00 0.00 +0.012 A ENDBRANCH 7 12 BRANCH 9 18 ATOM 18 C LIG 1 -4.378 1.438 0.972 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.572 1.843 -0.355 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.732 2.534 -0.713 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.709 2.805 0.245 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.536 2.373 1.559 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.379 1.682 1.922 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 8 24 ATOM 24 N LIG 1 1.488 -0.726 -1.244 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.170 0.017 -1.134 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.835 -1.966 -1.719 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.049 -2.908 -1.717 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.233 -2.146 -2.207 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.040 -1.072 -2.612 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.353 -1.296 -3.063 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.842 -2.611 -3.115 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.038 -3.683 -2.728 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.739 -3.450 -2.277 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.235 -0.152 -3.503 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.576 -0.235 -4.818 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.407 -0.107 -2.813 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.660 1.072 -3.344 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 8 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.659 3.634 -1.392 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.500 2.976 -0.025 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6