REMARK Name = BDB037698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.890 -2.647 1.386 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.472 -1.387 1.200 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.203 -0.288 1.997 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.092 0.731 1.569 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.799 0.315 0.502 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.175 -0.358 3.091 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.895 -1.395 2.665 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.392 -0.956 0.274 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.202 -2.728 2.288 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.647 -3.809 2.682 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.294 2.069 2.154 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.326 3.156 1.286 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.431 4.504 1.771 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -2.494 5.435 0.595 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -2.449 4.598 -0.655 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.653 5.345 1.550 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.205 3.137 -0.189 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.404 2.216 3.372 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.878 2.665 -0.637 0.00 0.00 +0.085 C ATOM 20 N LIG 1 0.157 2.271 -0.989 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.906 -1.610 -0.923 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.650 -0.800 -2.208 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.646 -1.167 -3.302 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.049 -2.524 -3.153 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.876 -2.726 -2.005 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.391 -1.950 -0.784 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.692 -0.989 1.494 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.178 -0.751 0.655 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.015 -1.347 1.366 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.658 -1.890 2.256 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.651 -1.062 0.050 0.00 0.00 +0.037 A ATOM 32 C LIG 1 3.221 -0.021 -0.777 0.00 0.00 +0.013 A ATOM 33 C LIG 1 3.850 0.201 -2.007 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.927 -0.592 -2.438 0.00 0.00 -0.044 A ATOM 35 C LIG 1 5.345 -1.629 -1.589 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.724 -1.860 -0.357 0.00 0.00 +0.013 A BRANCH 34 37 ATOM 37 C LIG 1 5.591 -0.354 -3.772 0.00 0.00 +0.019 C ATOM 38 C LIG 1 6.156 1.008 -4.105 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.085 -0.140 -3.847 0.00 0.00 +0.009 C ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 0.362 0.963 3.610 0.00 0.00 -0.001 C ATOM 41 C LIG 1 1.823 1.263 3.861 0.00 0.00 +0.004 C ATOM 42 C LIG 1 1.099 1.950 2.736 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.581 -4.493 -0.235 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -1.416 -3.920 0.902 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8