REMARK Name = BDB009821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.171 0.265 -0.227 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.301 0.903 0.485 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.704 0.508 -0.060 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.784 -1.008 -0.293 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.617 -1.608 -1.097 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.724 -1.286 -2.600 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.255 -1.071 -0.632 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.761 -1.765 -0.728 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.259 0.692 2.007 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.962 -0.544 2.605 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.964 -0.689 3.996 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.277 0.397 4.807 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.284 0.215 6.517 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.593 1.626 4.240 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.590 1.770 2.850 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.255 1.313 -1.236 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.648 1.322 -1.447 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.213 2.047 -2.498 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.918 2.034 -2.725 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.406 2.779 -3.361 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.027 2.783 -3.169 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.458 2.058 -2.116 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.220 0.825 -0.107 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.324 3.284 0.805 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.316 2.346 -0.393 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.942 0.334 1.154 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.714 0.217 0.975 0.00 0.00 -0.029 S ATOM 28 O LIG 1 4.174 1.386 0.252 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.234 -0.075 2.298 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 3.949 -1.232 -0.051 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 5.403 -1.646 -0.318 0.00 0.00 +0.004 C ATOM 32 C LIG 1 6.205 -0.587 -1.072 0.00 0.00 +0.009 C ATOM 33 C LIG 1 6.149 -2.092 0.939 0.00 0.00 +0.009 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.594 -3.148 -0.909 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -2.873 -3.828 -1.308 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -3.235 -4.083 -2.443 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.653 -4.127 -0.253 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.435 -4.567 -0.651 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11