REMARK Name = BDB009778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.069 0.234 -2.105 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.163 -0.561 -1.639 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.025 -0.906 -2.451 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.212 -0.973 -0.299 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -0.349 -0.096 0.767 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.537 0.803 0.335 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.302 1.355 -1.072 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.746 -0.885 2.019 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.206 -0.534 3.269 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.567 -1.238 4.420 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.469 -2.294 4.333 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.909 -3.163 5.751 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.019 -2.652 3.104 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.661 -1.948 1.952 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -1.813 1.942 1.315 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.043 1.990 1.990 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.309 3.013 2.901 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.820 3.052 3.725 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.361 4.002 3.151 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.138 3.968 2.484 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.865 2.946 1.572 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -0.720 0.070 -4.719 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.776 0.942 -3.467 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.355 -1.841 0.111 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 1.437 -3.102 -0.735 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.295 -4.089 -0.767 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.579 -4.458 -0.082 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.733 -1.126 0.235 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 N LIG 1 3.143 -0.394 -0.981 0.00 0.00 -0.193 NA ATOM 30 H LIG 1 2.646 -0.673 -1.845 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 3.344 1.268 -0.916 0.00 0.00 +0.029 S ATOM 32 O LIG 1 2.408 1.799 0.051 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 3.355 1.736 -2.283 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 5.005 1.393 -0.264 0.00 0.00 +0.181 C ATOM 35 C LIG 1 5.438 2.839 -0.130 0.00 0.00 +0.029 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 36 ATOM 36 C LIG 1 -2.237 -0.773 -2.211 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.587 -0.133 -2.373 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.345 0.170 -1.466 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.916 0.107 -3.652 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -4.802 0.525 -3.607 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12