REMARK Name = BDB001279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.166 0.783 -1.876 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.741 -0.145 -2.759 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.088 -1.075 -3.399 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.466 -1.080 -3.167 0.00 0.00 +0.006 A ATOM 5 C LIG 1 2.046 -0.140 -2.305 0.00 0.00 -0.027 A ATOM 6 C LIG 1 1.220 0.793 -1.665 0.00 0.00 +0.052 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.956 1.739 -1.286 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.927 1.691 0.147 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.427 3.779 1.117 0.00 0.00 -0.099 C ATOM 10 C LIG 1 -0.182 2.839 0.683 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 1.745 4.642 3.015 0.00 0.00 +0.017 C ATOM 12 C LIG 1 1.168 4.935 1.641 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 -2.491 -0.200 -3.134 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 -3.195 -0.619 -1.537 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -4.146 0.202 -0.891 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -4.607 1.496 -1.537 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -5.334 2.446 -0.589 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -6.387 1.689 0.198 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -5.722 0.633 1.072 0.00 0.00 +0.039 C ATOM 20 C LIG 1 -4.700 -0.219 0.346 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -4.264 -1.423 0.943 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -3.320 -2.217 0.294 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.801 -1.822 -0.939 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 -4.820 -1.721 2.162 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.468 -2.974 2.756 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 -5.230 -3.120 4.063 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -5.138 -4.090 4.801 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 -6.030 -2.062 4.341 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 -5.954 -1.397 3.621 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 3.540 -0.138 -2.075 0.00 0.00 +0.137 C BRANCH 30 31 ATOM 31 N LIG 1 3.906 -1.324 -1.313 0.00 0.00 -0.340 N ATOM 32 H LIG 1 3.237 -1.531 -0.575 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 5.225 -1.503 -0.889 0.00 0.00 +0.027 A ATOM 34 C LIG 1 6.325 -0.875 -1.484 0.00 0.00 +0.023 A ATOM 35 C LIG 1 7.633 -1.150 -1.064 0.00 0.00 +0.014 A ATOM 36 C LIG 1 7.878 -2.092 -0.057 0.00 0.00 +0.055 A ATOM 37 C LIG 1 6.786 -2.748 0.522 0.00 0.00 +0.014 A ATOM 38 C LIG 1 5.483 -2.466 0.096 0.00 0.00 +0.023 A BRANCH 36 39 ATOM 39 C LIG 1 9.284 -2.372 0.411 0.00 0.00 +0.417 C ATOM 40 F LIG 1 9.447 -3.634 0.899 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.214 -2.233 -0.576 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.672 -1.532 1.410 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14