REMARK Name = BDB013633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.233 -2.450 0.483 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.606 -1.711 -0.533 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.786 -1.766 -0.736 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.562 -2.624 0.068 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.055 -2.739 -0.088 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.934 -3.361 1.085 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.443 -3.277 1.290 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.745 -2.381 0.712 0.00 0.00 +0.060 C BRANCH 8 11 ATOM 9 C LIG 1 -4.323 1.059 -0.106 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -3.929 -0.280 -0.225 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -3.235 -0.933 0.807 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -2.946 -0.200 1.971 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -3.358 1.127 2.104 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -4.024 1.768 1.058 0.00 0.00 +0.091 A BRANCH 9 16 ATOM 15 C LIG 1 -5.499 2.871 -1.102 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -4.971 1.554 -1.205 0.00 0.00 -0.495 OA ENDBRANCH 9 16 BRANCH 13 17 ATOM 17 O LIG 1 -2.997 1.773 3.255 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.109 2.288 3.977 0.00 0.00 +0.575 C ATOM 19 F LIG 1 -5.074 1.358 4.130 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -3.685 2.662 5.207 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -4.625 3.378 3.365 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 11 BRANCH 8 22 ATOM 22 C LIG 1 -3.442 -3.276 -0.330 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 -4.893 -3.510 0.011 0.00 0.00 +0.306 C ATOM 24 O LIG 1 -5.354 -3.526 1.141 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.654 -3.766 -1.079 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -5.166 -3.774 -1.923 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 8 22 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 1.402 -0.876 -1.804 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 2.331 0.156 -1.252 0.00 0.00 -0.169 NA ATOM 29 S LIG 1 3.320 0.837 -2.471 0.00 0.00 +0.065 S ATOM 30 O LIG 1 3.823 -0.265 -3.269 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 2.591 1.917 -3.101 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 4.694 1.515 -1.599 0.00 0.00 +0.147 A ATOM 33 C LIG 1 4.521 2.478 -0.611 0.00 0.00 +0.147 A ATOM 34 C LIG 1 5.641 3.085 -0.032 0.00 0.00 +0.047 A ATOM 35 C LIG 1 6.928 2.692 -0.400 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.102 1.701 -1.361 0.00 0.00 +0.002 A ATOM 37 O LIG 1 3.314 2.924 -0.165 0.00 0.00 -0.486 OA ATOM 38 C LIG 1 2.518 1.950 0.530 0.00 0.00 +0.186 C ATOM 39 C LIG 1 3.275 1.065 1.526 0.00 0.00 +0.053 C ATOM 40 C LIG 1 5.989 1.115 -1.964 0.00 0.00 +0.032 A ATOM 41 C LIG 1 1.603 1.170 -0.419 0.00 0.00 +0.154 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 10