REMARK Name = BDB037616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.033 -1.788 0.909 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.953 -0.789 0.564 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.610 0.437 0.024 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.784 1.242 0.053 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.816 0.500 0.485 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.778 0.735 -0.444 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.741 -0.001 0.518 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.328 -0.759 0.620 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.347 -1.477 0.825 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.214 -2.305 1.129 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.897 2.678 -0.301 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.139 3.308 -0.283 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.272 4.694 -0.657 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.658 5.156 -0.308 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.369 3.995 0.334 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.461 5.789 0.348 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.465 2.756 0.084 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.889 3.326 -0.596 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.041 1.930 -0.998 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -5.530 1.292 -1.838 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.315 -1.828 0.718 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.077 -2.016 -0.607 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.494 -2.518 -0.370 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.494 -3.423 0.731 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.273 -2.771 1.981 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.279 -1.617 1.889 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.170 0.186 0.257 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.724 0.662 0.955 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.852 -0.467 -0.741 0.00 0.00 +0.224 C ATOM 30 O LIG 1 3.364 -1.251 -1.543 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 5.325 -0.139 -0.787 0.00 0.00 +0.072 C ATOM 32 C LIG 1 5.959 0.017 -2.170 0.00 0.00 +0.022 C ATOM 33 C LIG 1 5.718 1.232 -1.336 0.00 0.00 +0.022 C BRANCH 31 34 ATOM 34 C LIG 1 6.189 -0.785 0.294 0.00 0.00 -0.032 A ATOM 35 C LIG 1 6.695 -0.055 1.385 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.476 -0.664 2.372 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.762 -2.024 2.292 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.268 -2.772 1.228 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.490 -2.157 0.244 0.00 0.00 +0.004 A ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 0.954 0.363 -1.904 0.00 0.00 -0.001 C ATOM 41 C LIG 1 1.825 1.197 -2.815 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.338 1.197 -3.005 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.484 -4.133 0.275 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.347 -3.124 1.405 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8