REMARK Name = BDB009559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.328 -0.118 0.988 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.228 -0.062 -0.189 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.632 -0.723 0.015 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.851 -1.244 1.442 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.323 -0.212 2.436 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.810 -0.195 2.293 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.076 -0.251 3.277 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.389 1.354 -0.749 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.561 1.522 -2.136 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.730 2.793 -2.688 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.735 3.912 -1.860 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.940 5.478 -2.540 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.574 3.768 -0.485 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.406 2.496 0.069 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.918 -1.810 -1.014 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.150 -2.984 -1.075 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.423 -3.957 -2.038 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -1.464 -5.384 -2.100 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.461 -3.780 -2.949 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.233 -2.620 -2.896 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.963 -1.642 -1.936 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.140 -0.290 0.779 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 2.907 -2.158 0.506 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.436 -1.774 0.458 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.739 0.697 -0.247 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.163 0.744 -0.134 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 3.740 1.665 -1.059 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 C LIG 1 5.267 1.762 -0.869 0.00 0.00 +0.084 C ATOM 29 C LIG 1 5.944 0.399 -1.044 0.00 0.00 +0.043 C ATOM 30 C LIG 1 5.607 2.335 0.509 0.00 0.00 +0.043 C BRANCH 28 31 ATOM 31 O LIG 1 5.800 2.663 -1.849 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 5.736 2.233 -2.719 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -2.727 -0.547 3.879 0.00 0.00 +0.133 C BRANCH 33 34 ATOM 34 C LIG 1 -4.164 -0.188 4.164 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -4.939 0.301 3.358 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.523 -0.470 5.437 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.800 -0.844 5.977 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12