REMARK Name = BDB009730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.243 -1.204 -0.445 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.340 0.075 0.022 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.899 0.069 0.168 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.525 -1.262 -0.258 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.787 -2.463 0.352 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.469 -3.748 -0.176 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.348 -2.445 -0.179 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.257 -3.503 -0.362 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.303 0.588 1.322 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.019 -0.241 2.203 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.552 0.263 3.393 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.384 1.606 3.715 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.052 2.227 5.172 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.691 2.451 2.854 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.155 1.946 1.666 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.571 1.227 -0.565 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.455 1.389 -1.955 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.076 2.462 -2.596 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.912 2.644 -4.299 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.824 3.384 -1.870 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.958 3.228 -0.491 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.338 2.156 0.156 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.404 -1.202 -1.383 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 0.072 -1.923 -3.460 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.977 -0.870 -2.832 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.655 -0.406 -0.936 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 2.667 1.097 -1.208 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 S LIG 1 4.322 1.774 -1.337 0.00 0.00 -0.031 S ATOM 29 O LIG 1 4.192 3.218 -1.392 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.995 1.065 -2.410 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 5.156 1.353 0.186 0.00 0.00 +0.162 C ATOM 32 C LIG 1 4.546 2.016 1.401 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.755 -2.503 1.889 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.119 -2.526 2.520 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -3.868 -1.570 2.635 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.478 -3.745 2.955 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -4.374 -3.622 3.334 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11