REMARK Name = BDB009889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.233 0.957 0.365 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.667 -0.230 0.532 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.549 -0.457 -0.743 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.108 0.831 -1.372 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.775 2.138 -0.637 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.688 2.356 0.582 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.304 2.122 -0.209 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.355 3.164 -0.311 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.662 -1.488 -0.557 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -2.672 -2.651 -1.350 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -3.668 -3.617 -1.188 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.650 -5.031 -2.168 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.671 -3.447 -0.242 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -4.667 -2.300 0.537 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -5.628 -2.123 1.454 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.682 -1.325 0.391 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.045 -1.575 0.922 0.00 0.00 -0.026 A ATOM 18 C LIG 1 0.794 -2.298 0.061 0.00 0.00 +0.007 A ATOM 19 C LIG 1 1.303 -3.547 0.431 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.962 -4.100 1.660 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.585 -5.638 2.113 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.109 -3.418 2.521 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.396 -2.168 2.153 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.539 1.169 1.082 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 3.015 0.742 3.150 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.910 0.216 2.236 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.723 1.509 0.147 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.164 0.253 -1.020 0.00 0.00 -0.030 S ATOM 29 O LIG 1 2.071 0.090 -1.961 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.707 -0.878 -0.294 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.516 1.014 -1.905 0.00 0.00 +0.162 C ATOM 32 C LIG 1 5.069 0.097 -2.978 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 33 ATOM 33 C LIG 1 -1.984 3.297 -1.659 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -2.173 4.677 -1.067 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -3.251 5.254 -1.051 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.054 5.230 -0.557 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.279 4.617 -0.567 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10