REMARK Name = BDB043808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 1.359 0.994 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.378 0.203 0.320 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.559 1.310 0.241 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.542 1.805 -0.646 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.167 -0.719 1.105 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.622 0.264 -0.590 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.322 -0.134 1.097 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.648 -0.585 -0.003 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.448 -1.574 0.069 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.312 1.022 1.493 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.947 -1.178 1.681 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 5.795 -0.544 4.058 0.00 0.00 +0.055 C ATOM 13 C LIG 1 6.701 -0.998 2.906 0.00 0.00 +0.107 C ATOM 14 C LIG 1 7.247 -2.397 3.235 0.00 0.00 +0.055 C ATOM 15 C LIG 1 7.883 -0.045 2.698 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.315 -0.056 -2.059 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 2.696 -1.407 -2.330 0.00 0.00 -0.045 A ATOM 18 C LIG 1 1.319 -1.517 -2.569 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.744 -2.759 -2.844 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.534 -3.904 -2.865 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.904 -3.808 -2.629 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.485 -2.565 -2.373 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.832 0.978 0.026 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.001 0.576 0.647 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.878 0.228 1.591 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.699 1.074 -1.193 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.103 -0.071 -0.089 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 -2.660 -1.509 -0.506 0.00 0.00 +0.175 C BRANCH 28 29 ATOM 29 C LIG 1 -3.700 -2.337 -1.296 0.00 0.00 +0.210 C ATOM 30 O LIG 1 -3.850 -1.768 -2.613 0.00 0.00 -0.444 OA ATOM 31 C LIG 1 -4.279 -2.485 -3.682 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -4.506 -1.964 -4.766 0.00 0.00 -0.226 OA ATOM 33 N LIG 1 -4.422 -3.828 -3.511 0.00 0.00 -0.281 N ATOM 34 H LIG 1 -4.803 -4.307 -4.318 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -4.296 -4.511 -2.258 0.00 0.00 +0.111 C ATOM 36 C LIG 1 -3.291 -3.806 -1.382 0.00 0.00 +0.066 C ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 O LIG 1 -2.302 -2.204 0.711 0.00 0.00 -0.386 OA ATOM 38 H LIG 1 -3.103 -2.320 1.249 0.00 0.00 +0.210 HD ENDBRANCH 28 37 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.691 0.804 -1.213 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -4.027 2.260 -0.807 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -4.586 3.046 -2.013 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -6.109 3.115 -2.004 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.635 3.821 -0.753 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.742 3.626 0.473 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -4.976 2.310 0.407 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.057 2.760 1.570 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.912 3.073 2.758 0.00 0.00 +0.038 A ATOM 48 N LIG 1 2.233 2.708 2.886 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.789 2.183 2.222 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.670 3.154 4.101 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.726 3.796 4.747 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.633 3.756 3.923 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16