REMARK Name = BDB062762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 -0.690 1.730 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.996 -1.532 0.745 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.125 -2.204 -0.110 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -1.264 -2.065 0.009 0.00 0.00 +0.093 A ATOM 5 C LIG 1 -1.776 -1.224 1.001 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.907 -0.536 1.851 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 0.688 -3.001 -1.067 0.00 0.00 -0.505 OA ATOM 8 H LIG 1 -0.016 -3.223 -1.708 0.00 0.00 +0.292 HD ENDBRANCH 3 7 BRANCH 1 9 ATOM 9 N LIG 1 1.323 0.115 2.567 0.00 0.00 -0.192 N BRANCH 9 10 ATOM 10 S LIG 1 1.591 1.725 2.036 0.00 0.00 +0.075 S ATOM 11 O LIG 1 2.305 2.443 3.071 0.00 0.00 -0.150 OA ATOM 12 O LIG 1 0.356 2.263 1.497 0.00 0.00 -0.150 OA BRANCH 10 16 ATOM 13 C LIG 1 4.494 1.290 -1.477 0.00 0.00 +0.120 A ATOM 14 C LIG 1 3.112 1.238 -1.690 0.00 0.00 +0.047 A ATOM 15 C LIG 1 2.221 1.371 -0.625 0.00 0.00 +0.032 A ATOM 16 C LIG 1 2.720 1.532 0.669 0.00 0.00 +0.109 A ATOM 17 C LIG 1 4.098 1.612 0.892 0.00 0.00 +0.032 A ATOM 18 C LIG 1 4.983 1.482 -0.183 0.00 0.00 +0.047 A BRANCH 13 20 ATOM 19 C LIG 1 6.662 1.191 -2.452 0.00 0.00 +0.277 C ATOM 20 O LIG 1 5.249 1.147 -2.608 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 10 16 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 2.464 -0.574 3.221 0.00 0.00 +0.251 C BRANCH 21 22 ATOM 22 C LIG 1 2.977 0.109 4.464 0.00 0.00 +0.324 C ATOM 23 O LIG 1 4.153 0.317 4.722 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 2.007 0.449 5.337 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 2.471 0.967 6.027 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 1 9 BRANCH 4 26 ATOM 26 N LIG 1 -2.133 -2.699 -0.952 0.00 0.00 -0.189 N BRANCH 26 27 ATOM 27 S LIG 1 -2.367 -1.865 -2.433 0.00 0.00 +0.075 S ATOM 28 O LIG 1 -1.060 -1.598 -2.997 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -3.368 -2.571 -3.204 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.076 -0.308 -1.943 0.00 0.00 +0.109 A ATOM 31 C LIG 1 -4.462 -0.171 -1.850 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -4.999 1.051 -1.442 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -4.167 2.135 -1.138 0.00 0.00 +0.120 A ATOM 34 C LIG 1 -2.784 1.997 -1.270 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -2.237 0.781 -1.687 0.00 0.00 +0.032 A BRANCH 33 36 ATOM 36 O LIG 1 -4.826 3.263 -0.733 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -4.023 4.374 -0.353 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 -3.322 -3.413 -0.416 0.00 0.00 +0.251 C BRANCH 38 39 ATOM 39 C LIG 1 -3.711 -4.623 -1.235 0.00 0.00 +0.324 C ATOM 40 O LIG 1 -4.835 -5.098 -1.299 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.678 -5.224 -1.862 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -3.094 -5.945 -2.379 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 4 26 TORSDOF 15