REMARK Name = BDB055436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.420 1.151 -1.649 0.00 0.00 +0.078 S ATOM 2 O LIG 1 1.244 2.213 -1.100 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.291 1.013 -3.085 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.187 1.346 -0.907 0.00 0.00 +0.154 A ATOM 5 C LIG 1 -2.362 0.959 -1.551 0.00 0.00 +0.192 A ATOM 6 C LIG 1 -3.592 1.149 -0.897 0.00 0.00 +0.206 A ATOM 7 C LIG 1 -3.663 1.782 0.358 0.00 0.00 +0.167 A ATOM 8 C LIG 1 -2.483 2.210 0.965 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -1.252 1.985 0.341 0.00 0.00 +0.036 A BRANCH 5 10 ATOM 10 O LIG 1 -2.318 0.290 -2.745 0.00 0.00 -0.490 OA ATOM 11 C LIG 1 -2.777 1.118 -3.817 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 6 12 ATOM 12 O LIG 1 -4.752 0.746 -1.518 0.00 0.00 -0.488 OA ATOM 13 C LIG 1 -5.119 -0.561 -1.077 0.00 0.00 +0.277 C ENDBRANCH 6 12 BRANCH 7 14 ATOM 14 O LIG 1 -4.917 1.959 0.875 0.00 0.00 -0.474 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.065 2.171 2.280 0.00 0.00 +0.278 C ATOM 16 C LIG 1 -5.274 3.659 2.533 0.00 0.00 +0.064 C BRANCH 15 17 ATOM 17 C LIG 1 -6.284 1.381 2.754 0.00 0.00 +0.346 C ATOM 18 O LIG 1 -6.973 0.607 2.108 0.00 0.00 -0.247 OA BRANCH 17 19 ATOM 19 O LIG 1 -6.547 1.564 4.068 0.00 0.00 -0.478 OA ATOM 20 H LIG 1 -7.331 0.996 4.227 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 0.963 -0.356 -0.994 0.00 0.00 -0.203 N BRANCH 21 22 ATOM 22 C LIG 1 2.406 -0.487 -1.077 0.00 0.00 +0.055 A ATOM 23 C LIG 1 3.183 -0.297 0.085 0.00 0.00 -0.020 A ATOM 24 C LIG 1 2.520 0.029 1.401 0.00 0.00 +0.046 C ATOM 25 C LIG 1 4.596 -0.358 -0.016 0.00 0.00 -0.013 A ATOM 26 C LIG 1 5.182 -0.643 -1.263 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.403 -0.836 -2.401 0.00 0.00 +0.002 A ATOM 28 C LIG 1 3.018 -0.747 -2.310 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 5.480 -0.112 1.133 0.00 0.00 -0.017 A ATOM 30 C LIG 1 5.711 1.196 1.590 0.00 0.00 +0.010 A ATOM 31 C LIG 1 6.554 1.434 2.678 0.00 0.00 +0.020 A ATOM 32 C LIG 1 7.178 0.365 3.316 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 8.217 0.656 4.656 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 6.967 -0.940 2.875 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.122 -1.176 1.786 0.00 0.00 +0.010 A ENDBRANCH 25 29 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 C LIG 1 0.178 -1.550 -1.438 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C LIG 1 0.526 -2.784 -0.597 0.00 0.00 +0.020 C BRANCH 37 39 ATOM 38 C LIG 1 -0.336 -4.508 -2.269 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -0.413 -3.967 -0.850 0.00 0.00 -0.002 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 13