REMARK Name = BDB043477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.033 0.116 -0.601 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.171 0.452 0.213 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.307 -0.622 0.159 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.311 -1.298 -1.099 0.00 0.00 -0.354 OA ATOM 5 C LIG 1 -1.097 -1.998 -1.366 0.00 0.00 +0.153 C ATOM 6 C LIG 1 -1.148 -2.330 -2.866 0.00 0.00 +0.052 C ATOM 7 C LIG 1 0.186 -1.155 -1.146 0.00 0.00 +0.249 C ATOM 8 O LIG 1 1.294 -1.587 -1.466 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.819 0.727 1.674 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -1.201 1.941 2.270 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.913 2.198 3.612 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.247 1.242 4.374 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.104 1.557 6.028 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.132 0.029 3.805 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.156 -0.230 2.463 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.681 -0.002 0.361 0.00 0.00 -0.015 A ATOM 17 C LIG 1 -4.286 -0.031 1.628 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -5.533 0.563 1.827 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.256 0.524 3.388 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.194 1.192 0.775 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.604 1.226 -0.488 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.356 0.635 -0.693 0.00 0.00 +0.006 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.169 1.084 -0.767 0.00 0.00 +0.098 C BRANCH 23 25 ATOM 24 C LIG 1 -0.054 2.700 -2.320 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.690 2.537 -0.998 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.178 0.964 0.379 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 3.857 1.457 -0.012 0.00 0.00 -0.024 S ATOM 28 O LIG 1 4.470 1.770 1.270 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.812 2.488 -1.033 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.774 0.020 -0.701 0.00 0.00 +0.080 C ATOM 31 C LIG 1 6.277 0.367 -0.658 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.388 -0.227 -2.163 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.538 -1.239 0.139 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -0.953 -3.277 -0.529 0.00 0.00 +0.164 C BRANCH 34 35 ATOM 35 C LIG 1 -2.179 -4.137 -0.582 0.00 0.00 +0.308 C ATOM 36 O LIG 1 -2.481 -4.912 -1.473 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.969 -3.981 0.497 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -3.737 -4.566 0.317 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10