REMARK Name = BDB009874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.239 0.163 0.385 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.706 0.177 0.631 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.621 0.061 -0.634 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.992 -0.830 -1.717 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.510 -0.549 -2.006 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.319 0.812 -2.708 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.314 -0.498 -0.720 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.480 -0.908 -0.709 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.143 -0.863 1.673 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.844 -2.227 1.548 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.278 -3.150 2.504 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.030 -2.719 3.592 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.567 -3.854 4.767 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.353 -1.373 3.731 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.917 -0.452 2.775 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.213 1.350 -1.212 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.385 1.256 -1.990 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.981 2.393 -2.538 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.411 2.238 -3.482 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.427 3.650 -2.324 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.271 3.764 -1.557 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.673 2.625 -1.006 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.725 0.429 1.508 0.00 0.00 +0.099 C BRANCH 23 25 ATOM 24 C LIG 1 0.397 2.929 1.917 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.313 1.530 2.510 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.119 -0.865 2.242 0.00 0.00 +0.207 C BRANCH 26 27 ATOM 27 S LIG 1 2.869 -0.943 2.607 0.00 0.00 +0.031 S ATOM 28 O LIG 1 3.229 0.171 3.456 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 3.196 -2.301 2.981 0.00 0.00 -0.158 OA BRANCH 27 30 ATOM 30 N LIG 1 3.573 -0.670 1.105 0.00 0.00 -0.194 NA ATOM 31 H LIG 1 3.031 -1.081 0.328 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 5.029 -0.856 1.017 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 C LIG 1 5.663 -0.041 -0.097 0.00 0.00 +0.056 C ATOM 34 C LIG 1 5.113 -0.132 -1.525 0.00 0.00 +0.167 C ATOM 35 O LIG 1 5.156 1.314 -1.659 0.00 0.00 -0.379 OA ATOM 36 C LIG 1 5.307 1.446 -0.219 0.00 0.00 +0.167 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 0.061 -1.626 -2.971 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 0.223 -3.005 -2.379 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -0.229 -3.423 -1.328 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 0.937 -3.814 -3.187 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 0.983 -4.666 -2.704 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12