REMARK Name = BDB043259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 -0.755 1.818 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.085 -0.786 1.549 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.104 -0.912 2.558 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.885 -0.478 0.946 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.810 -0.041 -0.202 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.381 -0.484 0.924 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 4.443 -1.478 1.435 0.00 0.00 +0.243 C BRANCH 7 8 ATOM 8 C LIG 1 4.176 -2.891 0.912 0.00 0.00 +0.338 C ATOM 9 O LIG 1 4.058 -3.866 1.648 0.00 0.00 -0.248 OA BRANCH 8 11 ATOM 10 C LIG 1 3.956 -4.229 -0.997 0.00 0.00 +0.280 C ATOM 11 O LIG 1 4.172 -2.928 -0.448 0.00 0.00 -0.466 OA ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 O LIG 1 4.455 -1.453 2.872 0.00 0.00 -0.379 OA ATOM 13 H LIG 1 4.749 -2.341 3.158 0.00 0.00 +0.211 HD ENDBRANCH 7 12 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.736 0.990 1.230 0.00 0.00 +0.029 C BRANCH 14 15 ATOM 15 C LIG 1 5.061 1.509 0.632 0.00 0.00 -0.009 C ATOM 16 C LIG 1 5.120 1.347 -0.895 0.00 0.00 +0.003 C ATOM 17 C LIG 1 6.396 1.946 -1.485 0.00 0.00 +0.000 C ATOM 18 C LIG 1 6.579 3.404 -1.081 0.00 0.00 +0.000 C ATOM 19 C LIG 1 6.536 3.570 0.434 0.00 0.00 +0.000 C ATOM 20 C LIG 1 5.256 2.985 1.025 0.00 0.00 +0.003 C ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.535 -0.228 1.140 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -1.677 -0.543 0.187 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -2.055 1.017 1.435 0.00 0.00 +0.237 C ATOM 24 O LIG 1 -1.664 1.682 2.392 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -3.035 1.573 0.377 0.00 0.00 +0.180 C BRANCH 25 26 ATOM 26 N LIG 1 -3.650 0.496 -0.402 0.00 0.00 -0.300 N ATOM 27 C LIG 1 -4.592 -0.404 0.114 0.00 0.00 +0.261 A ATOM 28 O LIG 1 -5.038 -0.508 1.238 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 -4.927 -1.241 -1.066 0.00 0.00 +0.064 A ATOM 30 C LIG 1 -4.160 -0.739 -2.200 0.00 0.00 +0.068 A ATOM 31 N LIG 1 -4.321 -1.366 -3.405 0.00 0.00 -0.359 N ATOM 32 H LIG 1 -3.824 -1.022 -4.216 0.00 0.00 +0.165 HD ATOM 33 C LIG 1 -5.186 -2.436 -3.535 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.900 -2.915 -2.496 0.00 0.00 +0.018 A ATOM 35 C LIG 1 -5.764 -2.283 -1.185 0.00 0.00 +0.017 A ATOM 36 C LIG 1 -3.433 0.291 -1.756 0.00 0.00 +0.116 A ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -4.044 2.536 1.027 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 -4.903 3.258 0.013 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -6.210 2.825 -0.248 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -6.992 3.474 -1.203 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.478 4.563 -1.904 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.181 5.004 -1.650 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.395 4.355 -0.697 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 44 ATOM 44 C LIG 1 -0.535 -2.237 2.194 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -1.091 -3.189 1.112 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -1.298 -4.581 1.720 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -0.193 -3.304 -0.118 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 15