REMARK Name = BDB007224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.702 -1.319 -0.468 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.181 -0.842 -1.697 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.633 0.330 -2.224 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.585 0.988 -1.560 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.981 2.248 -2.102 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.492 2.388 -1.811 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.009 1.778 -0.640 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -1.976 1.256 0.354 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.816 3.083 -2.575 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.092 0.492 -0.348 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -3.645 -0.679 0.184 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.513 2.320 1.329 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.247 1.913 2.460 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.749 2.846 3.373 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.515 4.202 3.176 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.125 5.349 4.303 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.781 4.632 2.076 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.284 3.698 1.160 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.400 1.764 -0.320 0.00 0.00 +0.037 A ATOM 20 C LIG 1 1.373 1.824 -1.327 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.745 1.803 -1.032 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.196 1.722 0.288 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.229 1.639 1.299 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.859 1.659 1.001 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.676 1.697 0.673 0.00 0.00 +0.084 C ATOM 26 C LIG 1 5.620 2.271 -0.400 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 5.082 0.368 1.180 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 6.349 0.374 1.921 0.00 0.00 +0.087 C ATOM 29 C LIG 1 7.466 -0.393 1.220 0.00 0.00 +0.037 C ATOM 30 C LIG 1 7.071 -1.859 0.998 0.00 0.00 +0.075 C ATOM 31 C LIG 1 5.567 -2.021 0.747 0.00 0.00 +0.037 C ATOM 32 C LIG 1 4.943 -0.730 0.218 0.00 0.00 +0.087 C BRANCH 30 33 ATOM 33 N LIG 1 7.849 -2.433 -0.098 0.00 0.00 -0.313 N ATOM 34 H LIG 1 7.530 -2.267 -1.043 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 9.155 -2.834 0.081 0.00 0.00 +0.210 C ATOM 36 O LIG 1 9.735 -2.823 1.161 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 9.833 -3.275 -1.188 0.00 0.00 +0.109 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 38 ATOM 38 O LIG 1 -6.187 -1.554 -2.294 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -6.300 -1.421 -3.708 0.00 0.00 +0.277 C ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 O LIG 1 -5.168 -2.468 0.119 0.00 0.00 -0.485 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.527 -2.345 0.583 0.00 0.00 +0.170 C ATOM 42 C LIG 1 -6.484 -2.225 2.106 0.00 0.00 +0.052 C BRANCH 41 44 ATOM 43 C LIG 1 -8.768 -3.560 0.423 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -7.279 -3.603 0.126 0.00 0.00 +0.041 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 9