REMARK Name = BDB044411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 -2.265 -0.790 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.853 -1.471 0.073 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.195 -1.539 -0.874 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.500 -1.590 0.306 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.003 -1.248 1.382 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.730 -0.794 1.037 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.514 0.755 1.019 0.00 0.00 +0.136 C BRANCH 7 8 ATOM 8 O LIG 1 3.463 1.463 1.800 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.420 1.123 2.711 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.383 1.456 -0.346 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 3.459 1.258 -1.397 0.00 0.00 +0.169 C BRANCH 11 12 ATOM 12 S LIG 1 5.054 2.029 -1.177 0.00 0.00 -0.029 S ATOM 13 O LIG 1 5.735 1.813 -2.447 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 5.680 1.529 0.030 0.00 0.00 -0.174 OA BRANCH 12 16 ATOM 15 C LIG 1 4.564 4.255 0.419 0.00 0.00 +0.031 C ATOM 16 C LIG 1 4.755 3.810 -1.026 0.00 0.00 +0.124 C ATOM 17 C LIG 1 5.919 4.590 -1.643 0.00 0.00 +0.031 C ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 4.169 -1.328 0.865 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 5.138 -1.143 2.056 0.00 0.00 -0.009 C ATOM 20 C LIG 1 6.534 -1.718 1.712 0.00 0.00 +0.003 C ATOM 21 C LIG 1 6.747 -3.115 2.285 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.648 -3.118 3.811 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.679 -2.069 4.357 0.00 0.00 +0.000 C ATOM 24 C LIG 1 4.575 -1.746 3.359 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.710 -1.696 -0.661 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -2.207 -1.993 0.171 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.005 -0.414 -1.089 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -1.216 0.275 -1.731 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.427 0.056 -0.727 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 -3.506 1.486 -1.007 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -2.973 1.847 -1.788 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -4.132 2.430 -0.256 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -4.137 3.605 -0.599 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.709 1.918 0.853 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.418 2.776 1.783 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -6.662 3.391 1.133 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -4.494 3.848 2.374 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -5.867 1.840 2.917 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -4.444 -0.752 -1.551 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -5.878 -0.569 -1.110 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -6.736 0.287 -1.814 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -8.064 0.445 -1.413 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -8.544 -0.244 -0.300 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.695 -1.090 0.414 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.370 -1.254 0.010 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.223 -2.258 -2.213 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -0.660 -2.929 -3.241 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -0.754 -4.327 -3.297 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -1.571 -4.945 -4.246 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -2.304 -4.172 -5.144 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -2.217 -2.781 -5.098 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -1.399 -2.161 -4.153 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19