REMARK Name = BDB062066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.213 -1.107 1.077 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.306 -1.839 0.301 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.072 -1.290 -0.061 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -0.241 0.021 0.351 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.670 0.748 1.125 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.899 0.193 1.477 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 3.489 -1.698 1.371 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 4.661 -1.639 0.123 0.00 0.00 +0.075 S ATOM 9 O LIG 1 4.035 -2.014 -1.130 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 5.857 -2.319 0.574 0.00 0.00 -0.150 OA BRANCH 8 15 ATOM 11 C LIG 1 6.079 4.256 -0.316 0.00 0.00 +0.044 C ATOM 12 C LIG 1 5.708 2.807 -0.183 0.00 0.00 -0.050 A ATOM 13 C LIG 1 4.678 2.267 -0.965 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.354 0.913 -0.872 0.00 0.00 +0.029 A ATOM 15 C LIG 1 5.060 0.096 0.015 0.00 0.00 +0.109 A ATOM 16 C LIG 1 6.117 0.611 0.770 0.00 0.00 +0.029 A ATOM 17 C LIG 1 6.436 1.966 0.670 0.00 0.00 +0.005 A ENDBRANCH 8 15 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 3.991 -1.568 2.763 0.00 0.00 +0.251 C BRANCH 18 19 ATOM 19 C LIG 1 4.897 -2.694 3.200 0.00 0.00 +0.324 C ATOM 20 O LIG 1 5.875 -2.572 3.923 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 4.499 -3.913 2.781 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 5.215 -4.515 3.072 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 O LIG 1 -0.866 -1.930 -0.826 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.636 -3.295 -1.170 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -1.813 -3.775 -1.986 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -3.103 -3.781 -1.429 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -4.195 -4.223 -2.176 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -3.999 -4.662 -3.479 0.00 0.00 +0.123 A ATOM 29 F LIG 1 -5.048 -5.086 -4.197 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -2.732 -4.667 -4.050 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -1.638 -4.224 -3.305 0.00 0.00 +0.010 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 4 32 ATOM 32 N LIG 1 -1.525 0.647 0.111 0.00 0.00 -0.189 N BRANCH 32 33 ATOM 33 S LIG 1 -2.706 0.182 1.270 0.00 0.00 +0.075 S ATOM 34 O LIG 1 -3.330 -1.053 0.839 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 -2.132 0.292 2.597 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 -3.924 1.471 1.143 0.00 0.00 +0.109 A ATOM 37 C LIG 1 -3.669 2.708 1.743 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -4.621 3.724 1.656 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.835 3.503 0.991 0.00 0.00 -0.050 A ATOM 40 C LIG 1 -6.845 4.607 0.870 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -6.078 2.256 0.399 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -5.132 1.234 0.484 0.00 0.00 +0.029 A ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 43 ATOM 43 C LIG 1 -1.984 0.647 -1.310 0.00 0.00 +0.251 C BRANCH 43 44 ATOM 44 C LIG 1 -2.627 1.948 -1.722 0.00 0.00 +0.324 C ATOM 45 O LIG 1 -3.527 2.071 -2.539 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O LIG 1 -2.088 3.045 -1.148 0.00 0.00 -0.479 OA ATOM 47 H LIG 1 -2.632 3.784 -1.494 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 32 43 ENDBRANCH 4 32 TORSDOF 15