REMARK Name = BDB027255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.080 -0.419 -0.763 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.242 -1.173 0.070 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.717 -2.433 0.451 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.914 -2.960 0.098 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.727 -2.208 -0.678 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.332 -0.950 -1.130 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.037 -2.808 -1.007 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.187 -2.024 -1.214 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.410 -2.618 -1.523 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.484 -1.839 -1.716 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.520 -3.997 -1.629 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.697 -4.561 -1.927 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.409 -4.801 -1.422 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.179 -4.209 -1.111 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.021 -0.674 0.456 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.096 -1.270 -0.373 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.503 -0.764 0.076 0.00 0.00 +0.038 C ATOM 18 C LIG 1 3.728 -1.135 1.569 0.00 0.00 +0.025 C ATOM 19 C LIG 1 2.447 -1.555 2.299 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.255 -0.688 1.918 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.557 -1.447 -0.702 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 4.660 -1.008 -1.621 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.333 -2.428 -0.859 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.560 0.785 -0.144 0.00 0.00 +0.080 C BRANCH 24 25 ATOM 25 C LIG 1 4.929 1.387 -0.339 0.00 0.00 +0.061 A ATOM 26 N LIG 1 5.353 1.553 -1.622 0.00 0.00 -0.257 NA ATOM 27 C LIG 1 6.583 2.097 -1.768 0.00 0.00 +0.130 A ATOM 28 C LIG 1 7.364 2.471 -0.688 0.00 0.00 +0.130 A ATOM 29 N LIG 1 6.952 2.320 0.589 0.00 0.00 -0.260 NA ATOM 30 C LIG 1 5.724 1.768 0.737 0.00 0.00 +0.134 A ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.709 0.964 -1.238 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -3.523 4.260 0.923 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.362 3.500 0.705 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -1.132 3.475 1.332 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -0.444 2.561 0.681 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.178 1.981 -0.319 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.411 2.574 -0.326 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.447 2.319 -1.144 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -4.503 3.101 -0.834 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -4.603 4.032 0.140 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -3.626 5.225 1.917 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.945 5.111 2.659 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -4.586 5.400 2.180 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 8