REMARK Name = BDB044381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.820 0.221 0.419 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.522 -0.671 0.025 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -3.081 0.699 0.160 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -3.441 1.835 0.474 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.762 1.064 0.959 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.889 1.238 2.468 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 1.674 1.261 0.737 0.00 0.00 -0.308 N ATOM 8 H LIG 1 1.480 2.254 0.630 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 0.592 0.414 0.613 0.00 0.00 +0.233 C ATOM 10 O LIG 1 0.686 -0.769 0.287 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.022 0.862 0.315 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 3.620 -0.256 1.202 0.00 0.00 +0.028 C BRANCH 12 13 ATOM 13 C LIG 1 3.410 -0.163 2.730 0.00 0.00 -0.015 C ATOM 14 C LIG 1 4.038 -1.391 3.402 0.00 0.00 +0.007 C ATOM 15 C LIG 1 3.977 1.105 3.361 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.908 2.130 0.170 0.00 0.00 +0.160 C BRANCH 16 17 ATOM 17 O LIG 1 3.204 3.052 -0.695 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 3.320 2.693 -1.598 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 5.294 1.879 -0.436 0.00 0.00 +0.193 C BRANCH 19 20 ATOM 20 O LIG 1 5.130 1.219 -1.696 0.00 0.00 -0.377 OA BRANCH 20 21 ATOM 21 C LIG 1 6.387 0.948 -2.319 0.00 0.00 +0.163 C BRANCH 21 23 ATOM 22 C LIG 1 5.563 -1.266 -3.229 0.00 0.00 +0.009 C ATOM 23 C LIG 1 6.147 0.110 -3.582 0.00 0.00 +0.009 C ATOM 24 C LIG 1 7.448 -0.048 -4.365 0.00 0.00 +0.009 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -3.998 -0.270 -0.613 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -5.364 -0.009 -0.172 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -5.689 0.949 -0.214 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -5.912 -0.713 0.858 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -5.469 -1.758 1.306 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -7.006 -0.052 1.296 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.778 -0.556 2.416 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -8.919 0.458 2.590 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -6.940 -0.578 3.700 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -8.385 -1.930 2.104 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -3.869 -0.022 -2.124 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.514 -0.387 -2.682 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -2.167 -1.730 -2.884 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -0.896 -2.067 -3.350 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.038 -1.066 -3.618 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.298 0.272 -3.425 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.570 0.612 -2.962 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 17