REMARK Name = BDB044961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.171 -0.376 1.232 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.036 0.081 0.107 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.362 0.726 0.630 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.969 0.021 1.856 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.293 -1.287 2.291 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.655 -2.490 1.402 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.764 -1.111 2.281 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.088 -1.658 3.155 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.405 1.000 -0.943 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.122 2.355 -0.688 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.418 3.176 -1.683 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.666 2.657 -2.950 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.341 3.662 -4.171 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.371 1.327 -3.234 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.167 0.507 -2.239 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.409 0.925 -0.466 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.809 2.226 -0.815 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.753 2.433 -1.823 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.220 4.036 -2.238 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.316 1.353 -2.494 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.934 0.056 -2.155 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.988 -0.156 -1.149 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.330 -0.498 1.182 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.809 -1.826 0.615 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.964 -2.793 -0.187 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.082 -2.053 -0.855 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.123 0.709 0.693 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.842 0.723 1.207 0.00 0.00 +0.031 S ATOM 29 O LIG 1 4.011 -0.103 2.381 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.295 2.097 1.192 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.637 -0.070 -0.030 0.00 0.00 -0.194 NA ATOM 32 H LIG 1 4.665 -1.085 0.058 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 4.705 0.522 -1.367 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 34 C LIG 1 7.237 0.676 -1.414 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.993 0.082 -2.060 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.698 -1.614 3.763 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.178 -1.705 4.035 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.072 -1.916 3.236 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.457 -1.555 5.345 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.430 -1.660 5.402 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12