REMARK Name = BDB026572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.432 -2.315 -1.094 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.754 -1.520 -1.205 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -2.617 -1.657 0.055 0.00 0.00 +0.086 C ATOM 4 N LIG 1 -1.922 -1.290 1.297 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 -0.682 -2.068 1.441 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.263 -1.953 0.240 0.00 0.00 +0.034 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.705 -3.819 -1.098 0.00 0.00 +0.311 C ATOM 8 O LIG 1 -0.105 -4.672 -0.464 0.00 0.00 -0.250 OA BRANCH 7 9 ATOM 9 O LIG 1 -1.677 -4.197 -1.951 0.00 0.00 -0.480 OA ATOM 10 H LIG 1 -1.711 -5.172 -1.852 0.00 0.00 +0.295 HD ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 1 11 ATOM 11 C LIG 1 0.496 -2.083 -2.316 0.00 0.00 +0.076 C BRANCH 11 18 ATOM 12 C LIG 1 2.150 1.211 -2.031 0.00 0.00 +0.160 A ATOM 13 C LIG 1 1.516 1.961 -3.031 0.00 0.00 +0.166 A ATOM 14 F LIG 1 1.856 3.244 -3.230 0.00 0.00 -0.202 F ATOM 15 C LIG 1 0.539 1.389 -3.833 0.00 0.00 +0.082 A ATOM 16 C LIG 1 0.205 0.065 -3.610 0.00 0.00 +0.147 A ATOM 17 F LIG 1 -0.749 -0.509 -4.354 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.857 -0.647 -2.608 0.00 0.00 +0.080 A ATOM 19 N LIG 1 1.826 -0.089 -1.839 0.00 0.00 -0.231 NA BRANCH 12 20 ATOM 20 N LIG 1 3.093 1.869 -1.209 0.00 0.00 -0.281 N ATOM 21 H LIG 1 3.569 2.596 -1.728 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 6.090 1.595 2.713 0.00 0.00 +0.065 C ATOM 23 C LIG 1 5.030 1.436 1.696 0.00 0.00 +0.035 A ATOM 24 N LIG 1 4.022 0.523 1.821 0.00 0.00 -0.280 N ATOM 25 H LIG 1 3.864 -0.138 2.574 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 3.149 0.542 0.808 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 3.619 1.467 -0.031 0.00 0.00 +0.146 A ATOM 28 C LIG 1 4.789 2.071 0.498 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 12 20 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 4 29 ATOM 29 C LIG 1 -1.659 0.158 1.417 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 -2.919 0.977 1.583 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -3.259 1.960 0.647 0.00 0.00 +0.146 A ATOM 32 F LIG 1 -2.461 2.164 -0.413 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -4.419 2.720 0.800 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -4.835 3.926 -0.357 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -5.255 2.508 1.896 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -4.929 1.530 2.837 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.768 0.770 2.682 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 8