REMARK Name = BDB040486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.286 0.359 -1.692 0.00 0.00 +0.225 C ATOM 2 N LIG 1 1.034 1.088 -0.544 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.453 0.806 0.330 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.793 0.678 -2.775 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.227 -0.910 -1.463 0.00 0.00 +0.085 C ATOM 6 C LIG 1 2.222 -1.938 -2.674 0.00 0.00 +0.095 C ATOM 7 C LIG 1 1.171 -2.728 -1.878 0.00 0.00 +0.136 C ATOM 8 O LIG 1 0.344 -3.567 -2.159 0.00 0.00 -0.297 OA ATOM 9 C LIG 1 1.572 -2.037 -0.568 0.00 0.00 +0.095 C BRANCH 5 16 ATOM 10 C LIG 1 5.832 -0.495 3.010 0.00 0.00 +0.173 C ATOM 11 N LIG 1 6.215 0.046 1.728 0.00 0.00 -0.267 N ATOM 12 C LIG 1 5.470 0.024 0.572 0.00 0.00 +0.069 A ATOM 13 C LIG 1 6.263 0.653 -0.380 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.783 0.786 -1.689 0.00 0.00 +0.012 A ATOM 15 C LIG 1 4.511 0.279 -1.994 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.687 -0.361 -1.042 0.00 0.00 -0.030 A ATOM 17 C LIG 1 7.438 1.014 0.313 0.00 0.00 +0.142 A ATOM 18 C LIG 1 4.193 -0.481 0.273 0.00 0.00 +0.032 A ATOM 19 N LIG 1 7.410 0.653 1.597 0.00 0.00 -0.179 NA ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 20 ATOM 20 C LIG 1 0.122 2.209 -0.531 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 -1.253 1.761 -0.111 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -2.176 1.317 -1.061 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -3.449 0.872 -0.680 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 -4.474 0.333 -1.968 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -3.845 0.852 0.676 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.888 1.274 1.624 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 -3.186 1.240 3.330 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -1.617 1.723 1.236 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 -5.229 0.382 1.119 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -6.374 1.098 0.407 0.00 0.00 +0.227 C ATOM 31 O LIG 1 -6.345 2.294 0.122 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 -7.506 0.356 0.171 0.00 0.00 -0.256 N ATOM 33 H LIG 1 -8.264 0.848 -0.285 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 -7.828 -0.868 0.698 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -8.962 -1.327 0.589 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -6.751 -1.565 1.493 0.00 0.00 +0.097 C ATOM 37 C LIG 1 -5.365 -1.143 1.034 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 5