REMARK Name = BDB026779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.687 0.612 0.002 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.220 -0.376 -0.610 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -1.556 0.285 -1.061 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.173 0.938 0.055 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.347 1.965 0.605 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.198 1.800 0.532 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.952 2.702 0.903 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.379 -1.599 0.290 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.825 -1.499 1.617 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.971 -2.640 2.411 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.671 -3.893 1.886 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.852 -5.296 2.864 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.218 -4.016 0.576 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.075 -2.875 -0.219 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.522 -0.683 -1.720 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.589 -1.258 -1.010 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.435 -2.177 -1.631 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.729 -2.881 -0.741 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.237 -2.535 -2.962 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.184 -1.970 -3.680 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.332 -1.051 -3.063 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.133 0.323 -0.038 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 2.786 1.205 -1.048 0.00 0.00 +0.169 A ATOM 24 N LIG 1 2.999 2.545 -0.873 0.00 0.00 -0.241 N ATOM 25 H LIG 1 2.725 3.140 -0.095 0.00 0.00 +0.192 HD ATOM 26 N LIG 1 3.585 3.060 -1.961 0.00 0.00 -0.047 NA ATOM 27 N LIG 1 3.723 2.039 -2.796 0.00 0.00 -0.023 NA ATOM 28 N LIG 1 3.222 0.881 -2.249 0.00 0.00 -0.112 NA ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 C LIG 1 2.798 0.361 1.352 0.00 0.00 +0.030 C BRANCH 29 31 ATOM 30 C LIG 1 4.803 -0.282 2.743 0.00 0.00 +0.004 C ATOM 31 C LIG 1 4.191 -0.282 1.350 0.00 0.00 -0.001 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -1.736 3.299 -0.041 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 -1.732 4.418 0.962 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -1.579 4.342 2.168 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.941 5.612 0.372 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -1.918 6.258 1.111 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9