REMARK Name = BDB009713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.486 -1.024 -0.580 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.411 -0.425 0.418 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.355 0.641 -0.213 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.703 1.492 -1.319 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.194 1.288 -1.529 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.660 1.950 -0.432 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.121 -0.218 -1.546 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.947 -0.667 -2.343 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.261 -1.441 1.193 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.177 -2.287 0.542 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.949 -3.196 1.268 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.818 -3.265 2.653 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.772 -4.382 3.547 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.921 -2.433 3.317 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.146 -1.524 2.592 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.044 1.516 0.833 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.321 2.355 1.695 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.983 3.128 2.651 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.072 4.140 3.704 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.369 3.082 2.764 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.100 2.256 1.913 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.444 1.480 0.955 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.056 -2.408 -0.358 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.065 -4.818 -1.204 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -0.342 -3.353 -1.513 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.568 -2.429 0.012 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.436 -2.455 -1.177 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 2.115 -1.828 -1.931 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.097 -2.350 -0.945 0.00 0.00 +0.058 S ATOM 30 O LIG 1 4.728 -2.536 -2.233 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 4.443 -3.167 0.198 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 4.310 -0.645 -0.492 0.00 0.00 +0.105 A ATOM 33 C LIG 1 4.353 0.325 -1.497 0.00 0.00 +0.029 A ATOM 34 C LIG 1 4.557 1.662 -1.154 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.706 2.036 0.189 0.00 0.00 -0.050 A ATOM 36 C LIG 1 4.954 3.471 0.551 0.00 0.00 +0.044 C ATOM 37 C LIG 1 4.687 1.048 1.184 0.00 0.00 +0.005 A ATOM 38 C LIG 1 4.492 -0.293 0.847 0.00 0.00 +0.029 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 0.222 1.861 -2.917 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -0.080 3.320 -3.138 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -0.267 4.178 -2.294 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.096 3.637 -4.447 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -0.273 4.601 -4.464 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11