REMARK Name = BDB004896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.536 1.242 -0.428 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.876 0.902 -0.907 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.756 0.241 -0.026 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.040 -0.138 -0.423 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.461 0.170 -1.721 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.603 0.819 -2.611 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.316 1.175 -2.211 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.954 -0.817 0.411 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.853 -1.018 -0.006 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.710 -1.341 1.667 0.00 0.00 +0.248 C ATOM 11 O LIG 1 2.644 -1.368 2.269 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.889 -1.976 2.319 0.00 0.00 +0.040 A ATOM 13 C LIG 1 4.680 -3.123 3.095 0.00 0.00 +0.054 A ATOM 14 C LIG 1 5.762 -3.730 3.724 0.00 0.00 +0.159 A ATOM 15 F LIG 1 5.561 -4.834 4.456 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.041 -3.201 3.594 0.00 0.00 +0.158 A ATOM 17 F LIG 1 8.079 -3.789 4.202 0.00 0.00 -0.202 F ATOM 18 C LIG 1 7.257 -2.052 2.839 0.00 0.00 +0.042 A ATOM 19 C LIG 1 6.178 -1.432 2.201 0.00 0.00 +0.016 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.475 0.229 -0.935 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -1.201 -0.071 -1.867 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 -3.376 -4.181 -0.253 0.00 0.00 +0.063 A ATOM 23 C LIG 1 -2.586 -3.110 0.213 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -2.478 -1.973 -0.612 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -1.663 -0.923 -0.138 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -1.082 -0.970 1.067 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -1.229 -2.089 1.770 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -3.171 -1.922 -1.849 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -3.945 -2.987 -2.288 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -1.943 -3.158 1.402 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.042 -4.117 -1.493 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 -3.064 -5.535 1.777 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -3.127 -6.412 2.272 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -2.492 -4.784 2.153 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 -3.567 -5.454 0.512 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -4.162 -6.411 0.028 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -1.003 2.633 -0.917 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -2.267 3.093 -0.171 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -2.808 4.407 -0.523 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -1.921 5.541 -0.302 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -2.705 6.684 -0.926 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -3.543 6.036 -2.024 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -3.298 4.538 -1.890 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9