REMARK Name = BDB022773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.741 -3.856 -1.270 0.00 0.00 +0.101 A ATOM 2 C LIG 1 1.510 -2.680 -1.042 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.715 -1.657 -1.526 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.432 -2.238 -1.985 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.444 -3.577 -1.842 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 2.835 -2.574 -0.460 0.00 0.00 +0.248 C ATOM 7 N LIG 1 3.119 -1.342 0.095 0.00 0.00 -0.307 N ATOM 8 H LIG 1 2.319 -0.767 0.326 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.645 -3.493 -0.470 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 4.320 -1.165 0.878 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 C LIG 1 4.671 0.293 1.012 0.00 0.00 +0.034 A ATOM 12 C LIG 1 4.733 0.799 2.329 0.00 0.00 +0.171 A ATOM 13 F LIG 1 4.551 -0.050 3.356 0.00 0.00 -0.201 F ATOM 14 C LIG 1 4.954 2.150 2.621 0.00 0.00 +0.156 A ATOM 15 C LIG 1 5.115 3.037 1.567 0.00 0.00 +0.050 A ATOM 16 C LIG 1 5.075 2.567 0.249 0.00 0.00 +0.032 A ATOM 17 C LIG 1 4.881 1.199 -0.051 0.00 0.00 +0.076 A BRANCH 17 18 ATOM 18 N LIG 1 4.909 0.843 -1.433 0.00 0.00 -0.200 N ATOM 19 N LIG 1 4.787 1.793 -2.397 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 4.829 1.158 -3.558 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 5.018 -0.181 -3.374 0.00 0.00 -0.116 NA ATOM 22 C LIG 1 5.087 -0.357 -2.073 0.00 0.00 +0.250 A ENDBRANCH 17 18 BRANCH 14 23 ATOM 23 O LIG 1 4.977 2.475 3.949 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 5.211 3.838 4.283 0.00 0.00 +0.277 C ENDBRANCH 14 23 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 25 ATOM 25 C LIG 1 1.095 -5.268 -0.911 0.00 0.00 +0.217 C BRANCH 25 27 ATOM 26 C LIG 1 -0.383 -5.698 0.894 0.00 0.00 +0.194 C ATOM 27 O LIG 1 0.972 -5.535 0.494 0.00 0.00 -0.377 OA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 4 28 ATOM 28 C LIG 1 -1.560 -1.560 -2.612 0.00 0.00 +0.178 C BRANCH 28 29 ATOM 29 C LIG 1 -2.341 -0.746 -1.611 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -2.312 0.654 -1.649 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.030 1.402 -0.713 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.796 0.768 0.276 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -3.823 -0.633 0.314 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -3.104 -1.381 -0.620 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -4.564 1.579 1.291 0.00 0.00 +0.178 C BRANCH 35 36 ATOM 36 N LIG 1 -5.596 2.397 0.669 0.00 0.00 -0.267 N ATOM 37 N LIG 1 -5.425 3.731 0.551 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 -6.556 4.143 -0.026 0.00 0.00 +0.137 A ATOM 39 C LIG 1 -7.462 3.087 -0.274 0.00 0.00 -0.013 A ATOM 40 C LIG 1 -8.803 3.169 -0.890 0.00 0.00 +0.047 C ATOM 41 C LIG 1 -6.808 1.969 0.200 0.00 0.00 +0.112 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 11