REMARK Name = BDB053890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.372 2.290 -0.599 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.872 1.785 -1.008 0.00 0.00 +0.224 C ATOM 3 O LIG 1 -1.073 1.456 -2.180 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.982 1.702 0.050 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -2.804 0.404 -0.077 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -3.418 -0.066 1.228 0.00 0.00 -0.007 A ATOM 7 C LIG 1 -3.116 -1.416 1.416 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -3.563 -2.127 2.521 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -4.325 -1.447 3.463 0.00 0.00 +0.159 A ATOM 10 C LIG 1 -4.634 -0.097 3.289 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -5.376 0.544 4.203 0.00 0.00 -0.202 F ATOM 12 F LIG 1 -4.769 -2.103 4.544 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -2.310 -1.909 0.275 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -4.186 0.606 2.170 0.00 0.00 +0.048 A ATOM 15 O LIG 1 -1.883 -0.695 -0.362 0.00 0.00 -0.363 OA ATOM 16 C LIG 1 -3.859 0.484 -1.190 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -4.676 1.770 -1.114 0.00 0.00 +0.084 C ATOM 18 N LIG 1 -3.831 2.957 -1.113 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 -4.406 3.799 -1.079 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -2.844 2.968 -0.036 0.00 0.00 +0.096 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 0.635 2.835 0.714 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.879 1.927 1.895 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.983 2.800 1.392 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 1.441 2.367 -1.606 0.00 0.00 +0.143 C BRANCH 24 27 ATOM 25 C LIG 1 2.810 -1.194 -1.214 0.00 0.00 -0.047 A ATOM 26 C LIG 1 1.950 -0.096 -1.299 0.00 0.00 +0.009 A ATOM 27 C LIG 1 2.426 1.202 -1.565 0.00 0.00 -0.027 A ATOM 28 C LIG 1 3.809 1.384 -1.831 0.00 0.00 -0.043 A ATOM 29 C LIG 1 4.339 2.753 -2.182 0.00 0.00 +0.044 C ATOM 30 C LIG 1 4.688 0.279 -1.722 0.00 0.00 -0.047 A ATOM 31 C LIG 1 6.172 0.413 -1.941 0.00 0.00 +0.044 C ATOM 32 C LIG 1 4.176 -0.993 -1.415 0.00 0.00 +0.007 A BRANCH 25 33 ATOM 33 C LIG 1 2.267 -2.561 -0.877 0.00 0.00 +0.037 C BRANCH 33 34 ATOM 34 C LIG 1 1.983 -2.697 0.623 0.00 0.00 +0.033 C BRANCH 34 35 ATOM 35 C LIG 1 1.571 -4.115 1.003 0.00 0.00 +0.160 C BRANCH 35 37 ATOM 36 C LIG 1 -0.070 -5.773 0.666 0.00 0.00 +0.193 C ATOM 37 O LIG 1 0.351 -4.454 0.347 0.00 0.00 -0.383 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 8