REMARK Name = BDB044396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.283 -1.337 1.272 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.758 -1.141 1.024 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.790 -2.133 1.257 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.524 -0.748 0.545 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.401 0.082 -0.357 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.009 -0.624 0.428 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 4.488 0.673 1.139 0.00 0.00 +0.160 C BRANCH 7 8 ATOM 8 O LIG 1 4.312 0.551 2.558 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 3.457 0.096 2.671 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.782 1.950 0.661 0.00 0.00 +0.193 C BRANCH 10 11 ATOM 11 O LIG 1 4.076 2.184 -0.716 0.00 0.00 -0.374 OA BRANCH 11 12 ATOM 12 C LIG 1 3.460 3.367 -1.233 0.00 0.00 +0.112 C ATOM 13 C LIG 1 1.994 3.119 -1.573 0.00 0.00 +0.037 C ATOM 14 C LIG 1 4.233 3.759 -2.488 0.00 0.00 +0.037 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 5.086 -1.741 0.430 0.00 0.00 +0.028 C BRANCH 15 17 ATOM 16 C LIG 1 6.822 -1.627 2.294 0.00 0.00 +0.007 C ATOM 17 C LIG 1 5.526 -2.282 1.810 0.00 0.00 -0.015 C ATOM 18 C LIG 1 5.742 -3.798 1.736 0.00 0.00 +0.007 C ENDBRANCH 15 17 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -0.890 -1.003 0.452 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -0.813 -1.260 -0.525 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.648 0.116 0.738 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -1.567 0.728 1.802 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.574 0.566 -0.408 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -3.709 1.256 0.193 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -3.511 2.043 0.797 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -4.825 0.571 0.564 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -5.085 -0.575 0.235 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.569 1.364 1.365 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.818 0.890 1.927 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -6.589 -0.301 2.865 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.348 2.071 2.754 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -7.837 0.565 0.830 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -1.778 1.479 -1.353 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -2.461 1.674 -2.688 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -2.099 0.887 -3.791 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -2.742 1.051 -5.018 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.753 2.000 -5.156 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.121 2.788 -4.066 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.478 2.626 -2.837 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 40 ATOM 40 C LIG 1 0.335 -2.833 1.584 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 0.764 -3.676 0.438 0.00 0.00 +0.061 A ATOM 42 N LIG 1 2.106 -3.876 0.205 0.00 0.00 -0.241 NA ATOM 43 C LIG 1 2.163 -4.647 -0.857 0.00 0.00 +0.196 A ATOM 44 N LIG 1 0.916 -4.957 -1.320 0.00 0.00 -0.351 N ATOM 45 H LIG 1 0.708 -5.541 -2.119 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 0.009 -4.341 -0.502 0.00 0.00 +0.107 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 18