REMARK Name = BDB044395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.848 0.133 1.895 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.753 -1.077 0.441 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.692 -0.194 -0.070 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.155 -1.019 1.683 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.550 -1.725 2.613 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.956 -1.887 0.197 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.217 -1.169 0.784 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 -3.029 -0.808 2.165 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -2.300 -1.359 2.529 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.473 -2.030 0.758 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 -5.962 -1.051 0.622 0.00 0.00 -0.026 S ATOM 12 O LIG 1 -7.053 -2.010 0.572 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 -5.790 -0.126 -0.485 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.093 -0.128 2.187 0.00 0.00 +0.131 C ATOM 15 C LIG 1 -7.559 0.052 2.598 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -8.319 1.034 1.707 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -7.490 2.246 1.285 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -6.267 2.446 2.165 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -5.350 1.221 2.152 0.00 0.00 +0.026 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.092 -2.138 -1.323 0.00 0.00 +0.028 C BRANCH 20 22 ATOM 21 C LIG 1 0.268 -3.045 -1.765 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -1.231 -3.278 -1.913 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -1.613 -4.648 -1.347 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.695 0.409 0.731 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.343 1.063 0.035 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.843 -0.312 0.510 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.156 -1.272 1.217 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.758 0.188 -0.625 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.986 -0.594 -0.532 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.984 -1.421 0.057 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 6.197 -0.114 -0.908 0.00 0.00 +0.401 C ATOM 32 O LIG 1 6.375 0.955 -1.470 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 7.149 -1.000 -0.543 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 8.555 -0.713 -0.755 0.00 0.00 +0.107 C ATOM 35 C LIG 1 9.290 -1.964 -0.249 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.996 0.488 0.088 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.879 -0.523 -2.239 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.118 0.035 -2.010 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.471 1.300 -2.524 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.254 2.437 -2.781 0.00 0.00 +0.004 A ATOM 41 C LIG 1 2.671 3.602 -3.280 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.303 3.640 -3.541 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.519 2.513 -3.306 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.098 1.347 -2.798 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.117 1.394 2.381 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -0.837 2.020 1.414 0.00 0.00 +0.061 A ATOM 47 N LIG 1 -0.904 1.638 0.088 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 -1.865 2.368 -0.435 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -2.403 3.226 0.480 0.00 0.00 -0.351 N ATOM 50 H LIG 1 -3.148 3.888 0.308 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.757 3.018 1.665 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18