REMARK Name = BDB009709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.167 -1.054 0.012 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.143 0.009 -0.308 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.364 0.025 0.675 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.934 -1.358 1.037 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.996 -2.546 0.764 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.282 -3.084 -0.657 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.528 -2.114 0.840 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.314 -2.728 1.492 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.498 1.399 -0.273 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.085 1.904 0.905 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.605 3.200 0.947 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.554 4.003 -0.190 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.193 5.598 -0.135 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.015 3.521 -1.365 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.546 2.229 -1.405 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.484 0.954 0.210 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.172 0.727 -0.993 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.179 1.601 -1.406 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.007 1.306 -2.885 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.516 2.708 -0.633 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.842 2.944 0.563 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.833 2.073 0.983 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.070 -1.299 -0.793 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.028 -1.596 -3.148 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.922 -0.985 -2.296 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.367 -0.781 -0.120 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.746 0.558 -0.583 0.00 0.00 -0.193 NA ATOM 28 H LIG 1 2.103 1.331 -0.429 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.351 1.006 -0.645 0.00 0.00 +0.032 S ATOM 30 O LIG 1 5.054 -0.011 -1.395 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 4.354 2.390 -1.066 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.890 0.923 1.080 0.00 0.00 +0.142 C ATOM 33 C LIG 1 6.363 1.313 1.174 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.042 1.809 1.983 0.00 0.00 +0.033 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.280 -3.641 1.825 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.481 -4.915 1.682 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -1.128 -5.459 0.650 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.232 -5.490 2.876 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.696 -6.279 2.648 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11