REMARK Name = BDB008220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.576 0.247 -0.818 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.855 0.717 -0.667 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.221 0.228 -1.370 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.088 -0.365 -2.184 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.686 1.353 0.380 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.265 0.557 -1.329 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 3.259 0.928 -0.296 0.00 0.00 -0.301 N ATOM 8 H LIG 1 3.323 1.918 -0.101 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.510 0.141 0.816 0.00 0.00 +0.216 C ATOM 10 O LIG 1 3.075 -0.997 0.957 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 4.383 0.835 1.862 0.00 0.00 +0.069 C ATOM 12 C LIG 1 5.771 1.130 1.295 0.00 0.00 +0.017 C ATOM 13 C LIG 1 4.496 -0.009 3.130 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 3.891 -1.218 -2.319 0.00 0.00 +0.006 C ATOM 15 C LIG 1 2.469 -0.887 -1.875 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 2.364 1.555 -2.521 0.00 0.00 +0.032 C ATOM 17 C LIG 1 2.032 3.011 -2.199 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -2.385 -0.820 -1.584 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -3.608 -1.126 -1.031 0.00 0.00 -0.310 N ATOM 20 H LIG 1 -3.776 -0.871 -0.068 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.959 -1.334 -2.618 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.425 -2.200 -1.555 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 -4.277 -3.435 -0.706 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -5.221 -3.741 0.285 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -5.060 -4.872 1.089 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.953 -5.701 0.915 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.006 -5.402 -0.062 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.165 -4.274 -0.868 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -2.204 1.642 -0.967 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -3.165 2.058 0.158 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 -2.610 2.013 1.587 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 -1.338 2.712 1.681 0.00 0.00 -0.356 N ATOM 33 H LIG 1 -0.635 2.264 1.083 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.783 3.014 2.876 0.00 0.00 +0.188 C ATOM 35 N LIG 1 0.452 2.803 3.161 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 0.888 2.337 2.354 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 -1.595 3.602 3.772 0.00 0.00 -0.370 N ATOM 38 H LIG 1 -2.145 4.339 3.353 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 -1.039 3.954 4.545 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 15