REMARK Name = BDB019337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.263 0.282 2.301 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.115 0.769 2.102 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.907 0.235 1.106 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.491 -0.741 0.472 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.545 1.572 3.239 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.684 1.047 4.385 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.652 0.752 3.712 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.058 0.243 -0.013 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.233 -0.342 -0.147 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.176 0.877 1.206 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.898 1.853 1.393 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -1.700 0.744 -1.205 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -5.728 -0.799 -1.588 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -4.642 -1.510 -2.116 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.340 -1.014 -1.994 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.102 0.207 -1.348 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.189 0.909 -0.808 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.489 0.412 -0.927 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -7.740 -1.749 0.750 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.982 -1.715 -0.718 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.089 -1.316 -1.702 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -7.822 -1.481 -3.248 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -9.247 -2.059 -2.495 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -9.219 -2.142 -1.185 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.248 -0.154 4.916 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.352 -0.791 4.186 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 3.306 0.865 0.828 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 4.026 0.066 -0.174 0.00 0.00 -0.281 N ATOM 29 C LIG 1 3.658 -0.094 -1.506 0.00 0.00 +0.249 C ATOM 30 O LIG 1 2.747 0.449 -2.100 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 4.571 -1.093 -2.087 0.00 0.00 +0.060 A ATOM 32 C LIG 1 5.404 -1.547 -1.060 0.00 0.00 -0.017 A ATOM 33 C LIG 1 6.375 -2.505 -1.300 0.00 0.00 +0.006 A ATOM 34 C LIG 1 6.502 -3.003 -2.598 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.661 -2.543 -3.627 0.00 0.00 +0.021 A ATOM 36 C LIG 1 4.681 -1.578 -3.376 0.00 0.00 +0.053 A ATOM 37 CL LIG 1 3.685 -1.051 -4.672 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 5.061 -0.869 0.222 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.313 2.396 0.571 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.726 2.917 0.284 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.340 2.905 -0.493 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8