REMARK Name = BDB008167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.133 -1.275 -0.167 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.217 -0.501 0.084 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.949 -0.334 -0.416 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.756 0.437 -1.049 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.538 -1.480 0.754 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.166 0.701 -0.123 0.00 0.00 +0.162 C BRANCH 6 9 ATOM 7 C LIG 1 4.452 -0.297 -2.616 0.00 0.00 +0.109 C ATOM 8 C LIG 1 3.466 0.839 -2.643 0.00 0.00 +0.211 C ATOM 9 N LIG 1 2.938 1.266 -1.461 0.00 0.00 -0.304 N ATOM 10 H LIG 1 2.265 2.018 -1.566 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 3.137 1.393 -3.689 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 2.910 1.780 0.955 0.00 0.00 +0.018 C ATOM 13 C LIG 1 3.207 1.308 2.383 0.00 0.00 +0.006 C ATOM 14 C LIG 1 4.720 1.427 2.529 0.00 0.00 +0.000 C ATOM 15 C LIG 1 5.147 2.520 1.550 0.00 0.00 +0.000 C ATOM 16 C LIG 1 3.874 2.969 0.838 0.00 0.00 +0.006 C ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.217 -1.072 -1.243 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -2.162 -2.076 -1.310 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -2.256 -2.660 -0.486 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -1.238 -0.081 -1.974 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.398 -1.868 -2.057 0.00 0.00 +0.161 C BRANCH 21 22 ATOM 22 C LIG 1 -4.450 -1.320 -1.069 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -4.366 -1.452 0.150 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -5.537 -0.714 -1.631 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -5.475 -0.308 -2.556 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.171 -0.265 -0.981 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 -3.898 -3.150 -2.759 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -2.942 -3.561 -3.883 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.111 -4.327 -1.802 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 C LIG 1 -0.701 -1.114 1.254 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 -1.275 0.283 1.525 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -1.703 0.432 2.984 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 -2.261 1.756 3.223 0.00 0.00 -0.356 N ATOM 34 H LIG 1 -3.026 1.734 3.886 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 -1.470 2.842 3.392 0.00 0.00 +0.188 C ATOM 36 N LIG 1 -0.200 2.874 3.232 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 0.149 3.808 3.445 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 -2.199 3.920 3.744 0.00 0.00 -0.370 N ATOM 39 H LIG 1 -1.719 4.803 3.636 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 -3.096 3.942 3.272 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14