REMARK Name = BDB061857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.107 1.394 1.764 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.549 2.051 0.747 0.00 0.00 -0.307 N ATOM 3 H LIG 1 0.154 2.077 -0.185 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.292 1.374 2.924 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 -5.533 -2.278 -1.959 0.00 0.00 +0.063 C ATOM 6 C LIG 1 -4.585 -1.561 -1.063 0.00 0.00 +0.017 A ATOM 7 N LIG 1 -4.862 -1.238 0.252 0.00 0.00 -0.340 N ATOM 8 C LIG 1 -3.781 -0.576 0.815 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -2.806 -0.465 -0.179 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.585 0.178 0.115 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -1.375 0.706 1.398 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.358 0.570 2.381 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.574 -0.065 2.108 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -3.320 -1.087 -1.345 0.00 0.00 +0.031 A BRANCH 7 15 ATOM 15 C LIG 1 -6.088 -1.591 0.970 0.00 0.00 +0.157 C BRANCH 15 16 ATOM 16 C LIG 1 -7.258 -0.707 0.607 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -7.176 0.691 0.697 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -8.280 1.477 0.379 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -8.185 2.810 0.466 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -9.479 0.903 -0.021 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -9.580 -0.484 -0.103 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -8.478 -1.284 0.213 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 23 ATOM 23 C LIG 1 1.827 2.687 0.950 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 2.954 1.752 0.571 0.00 0.00 -0.019 A ATOM 25 C LIG 1 3.316 1.509 -0.773 0.00 0.00 +0.060 A ATOM 26 C LIG 1 4.371 0.617 -1.048 0.00 0.00 +0.018 A ATOM 27 C LIG 1 5.057 -0.045 -0.018 0.00 0.00 -0.026 A ATOM 28 C LIG 1 4.679 0.194 1.306 0.00 0.00 +0.005 A ATOM 29 C LIG 1 3.637 1.075 1.595 0.00 0.00 +0.006 A BRANCH 25 30 ATOM 30 C LIG 1 2.598 2.187 -1.919 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.004 1.764 -3.149 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.761 3.538 -1.918 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.248 1.976 -1.893 0.00 0.00 -0.166 F ENDBRANCH 25 30 BRANCH 27 34 ATOM 34 C LIG 1 6.186 -0.992 -0.330 0.00 0.00 +0.201 C BRANCH 34 35 ATOM 35 S LIG 1 7.712 -0.071 -0.488 0.00 0.00 -0.024 S ATOM 36 O LIG 1 7.650 0.757 -1.676 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 8.085 0.472 0.804 0.00 0.00 -0.174 OA BRANCH 35 38 ATOM 38 C LIG 1 8.913 -1.384 -0.901 0.00 0.00 +0.131 C ATOM 39 C LIG 1 9.569 -2.049 0.278 0.00 0.00 +0.028 C ATOM 40 C LIG 1 10.334 -1.042 -0.541 0.00 0.00 +0.028 C ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9