REMARK Name = BDB060129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.062 -0.446 -0.984 0.00 0.00 -0.325 N ATOM 2 C LIG 1 2.101 -0.093 -0.011 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.338 0.263 1.308 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.256 0.505 2.153 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.053 0.373 1.677 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.310 0.029 0.344 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.781 -0.208 -0.487 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.834 -0.662 -1.908 0.00 0.00 +0.058 C ATOM 9 C LIG 1 2.308 -0.400 -2.245 0.00 0.00 +0.110 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 4.367 0.219 -0.964 0.00 0.00 +0.140 C BRANCH 10 13 ATOM 11 C LIG 1 7.214 -0.283 1.532 0.00 0.00 +0.120 A ATOM 12 C LIG 1 6.272 0.322 0.697 0.00 0.00 +0.050 A ATOM 13 C LIG 1 5.356 -0.457 -0.036 0.00 0.00 -0.027 A ATOM 14 C LIG 1 5.421 -1.854 0.065 0.00 0.00 +0.005 A ATOM 15 C LIG 1 6.361 -2.461 0.896 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.251 -1.675 1.626 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 8.130 1.786 2.264 0.00 0.00 +0.277 C ATOM 18 O LIG 1 8.145 0.365 2.297 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 6 19 ATOM 19 N LIG 1 -1.680 -0.247 0.001 0.00 0.00 -0.192 N BRANCH 19 20 ATOM 20 S LIG 1 -2.344 0.512 -1.364 0.00 0.00 +0.076 S ATOM 21 O LIG 1 -2.226 -0.437 -2.454 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -1.795 1.844 -1.511 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.089 0.689 -0.916 0.00 0.00 +0.115 A ATOM 24 C LIG 1 -4.438 1.594 0.120 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -3.449 2.470 0.843 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -5.789 1.724 0.489 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -6.794 0.997 -0.148 0.00 0.00 -0.050 A ATOM 28 C LIG 1 -8.222 1.124 0.294 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -6.441 0.116 -1.170 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.103 -0.045 -1.583 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -4.869 -0.988 -2.732 0.00 0.00 +0.046 C ENDBRANCH 20 23 ENDBRANCH 19 20 BRANCH 19 32 ATOM 32 C LIG 1 -2.142 -1.627 0.286 0.00 0.00 +0.251 C BRANCH 32 33 ATOM 33 C LIG 1 -2.994 -1.698 1.542 0.00 0.00 +0.324 C ATOM 34 O LIG 1 -3.249 -0.765 2.288 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.465 -2.948 1.788 0.00 0.00 -0.479 OA ATOM 36 H LIG 1 -3.194 -3.628 1.142 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 6 19 TORSDOF 9