REMARK Name = BDB037697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.111 -2.408 0.347 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.923 -1.270 0.475 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.506 0.015 0.172 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.593 0.882 0.466 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.632 0.158 0.909 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.857 0.303 -0.374 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.806 -0.761 0.227 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.236 -1.133 0.869 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.244 -2.188 0.017 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.998 -3.096 -0.358 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.615 2.359 0.357 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.838 3.019 0.308 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.155 2.457 0.235 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.093 3.529 -0.255 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.268 4.768 -0.495 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.885 2.275 -1.060 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.895 4.482 0.162 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.569 3.006 0.285 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.792 5.156 1.473 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.740 5.704 2.496 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.202 -2.123 1.331 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.082 -2.347 2.846 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.375 -2.900 3.434 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.039 -3.701 2.462 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.580 -2.922 1.392 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.655 -1.787 0.963 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.170 -0.726 -0.300 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.495 -1.579 -0.741 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.055 0.263 0.045 0.00 0.00 +0.248 C ATOM 30 O LIG 1 3.736 1.209 0.758 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.396 0.114 -0.491 0.00 0.00 +0.074 A ATOM 32 C LIG 1 6.460 0.959 -0.226 0.00 0.00 +0.121 A ATOM 33 N LIG 1 7.532 0.470 -0.912 0.00 0.00 -0.262 N ATOM 34 N LIG 1 7.237 -0.617 -1.646 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 5.947 -0.840 -1.376 0.00 0.00 +0.147 A BRANCH 33 36 ATOM 36 C LIG 1 8.853 1.049 -0.989 0.00 0.00 +0.256 C BRANCH 36 37 ATOM 37 C LIG 1 9.687 0.697 0.210 0.00 0.00 +0.409 C ATOM 38 F LIG 1 9.157 1.186 1.354 0.00 0.00 -0.169 F ATOM 39 F LIG 1 9.859 -0.632 0.363 0.00 0.00 -0.169 F ATOM 40 F LIG 1 10.922 1.245 0.087 0.00 0.00 -0.169 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.876 0.280 -1.898 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.407 1.474 -2.695 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.865 1.120 -2.670 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.151 -4.207 -0.995 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.553 -3.799 0.343 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 9