REMARK Name = BDB038892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.371 -0.886 0.194 0.00 0.00 +0.096 A ATOM 2 C LIG 1 -3.340 0.029 -0.237 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -3.216 1.232 -0.897 0.00 0.00 -0.352 N ATOM 4 H LIG 1 -2.337 1.633 -1.191 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -4.444 1.809 -1.117 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -5.402 0.935 -0.604 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -6.762 1.287 -0.709 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -7.097 2.496 -1.319 0.00 0.00 +0.124 A ATOM 9 F LIG 1 -8.388 2.838 -1.422 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -6.127 3.353 -1.823 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.772 3.024 -1.733 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -4.706 -0.193 -0.064 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -5.121 -1.382 0.554 0.00 0.00 +0.045 A ATOM 14 CA LIG 1 -4.123 -2.273 0.933 0.00 0.00 +0.149 A ATOM 15 N LIG 1 -2.797 -2.046 0.756 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 19 ATOM 16 C LIG 1 1.865 -0.350 -0.257 0.00 0.00 +0.051 A ATOM 17 C LIG 1 1.081 0.691 0.238 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -0.300 0.521 0.391 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -0.925 -0.692 0.052 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.108 -1.742 -0.401 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.273 -1.579 -0.550 0.00 0.00 +0.025 A BRANCH 16 23 ATOM 22 C LIG 1 3.874 -0.494 -1.676 0.00 0.00 +0.157 C ATOM 23 N LIG 1 3.287 -0.138 -0.361 0.00 0.00 -0.206 N BRANCH 23 24 ATOM 24 S LIG 1 4.146 -0.757 1.000 0.00 0.00 +0.074 S ATOM 25 O LIG 1 3.555 -0.236 2.216 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.333 -2.181 0.801 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 5.732 0.032 0.831 0.00 0.00 +0.109 A ATOM 28 C LIG 1 6.865 -0.727 0.522 0.00 0.00 +0.029 A ATOM 29 C LIG 1 8.100 -0.089 0.396 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.197 1.291 0.583 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.063 2.041 0.903 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.825 1.413 1.031 0.00 0.00 +0.029 A ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 14 33 ATOM 33 C LIG 1 -4.466 -3.585 1.571 0.00 0.00 +0.355 C ATOM 34 O LIG 1 -3.696 -4.470 1.895 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 -5.793 -3.738 1.779 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -5.846 -4.623 2.199 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 14 33 TORSDOF 6