REMARK Name = BDB004709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.565 -1.536 2.975 0.00 0.00 +0.064 A ATOM 2 C LIG 1 1.692 -0.753 2.687 0.00 0.00 +0.088 A ATOM 3 C LIG 1 1.560 0.215 1.680 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.709 0.987 1.399 0.00 0.00 +0.130 A ATOM 5 N LIG 1 3.852 0.835 2.083 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 3.872 -0.117 3.017 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.315 0.375 1.011 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -0.790 -0.428 1.302 0.00 0.00 +0.035 A ATOM 9 N LIG 1 2.860 -0.927 3.328 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.658 -1.387 2.295 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 0.184 -3.798 3.737 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.085 -4.074 2.804 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.239 -4.506 4.457 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 0.622 -2.542 4.061 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.998 -2.272 5.193 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 -1.976 -0.195 0.578 0.00 0.00 -0.285 N ATOM 17 H LIG 1 -1.964 0.586 -0.069 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.144 -0.943 0.619 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -3.318 -1.972 1.259 0.00 0.00 -0.275 OA BRANCH 18 20 ATOM 20 C LIG 1 -4.220 -0.341 -0.266 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 C LIG 1 -5.522 -1.136 -0.203 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -6.579 -0.522 -1.087 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -7.432 0.471 -0.590 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -8.394 1.055 -1.415 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.509 0.654 -2.745 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.663 -0.331 -3.250 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.700 -0.916 -2.427 0.00 0.00 +0.003 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 4 28 ATOM 28 N LIG 1 2.647 1.966 0.384 0.00 0.00 -0.324 N ATOM 29 H LIG 1 2.329 1.525 -0.474 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 3.854 2.753 0.146 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 C LIG 1 4.695 2.130 -0.949 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.744 1.254 -0.634 0.00 0.00 +0.019 A ATOM 33 C LIG 1 6.519 0.640 -1.638 0.00 0.00 +0.073 A ATOM 34 C LIG 1 6.221 0.922 -2.975 0.00 0.00 +0.053 A ATOM 35 CL LIG 1 7.107 0.222 -4.281 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 5.175 1.791 -3.301 0.00 0.00 +0.021 A ATOM 37 C LIG 1 4.414 2.389 -2.295 0.00 0.00 +0.006 A BRANCH 33 38 ATOM 38 C LIG 1 7.635 -0.297 -1.260 0.00 0.00 +0.419 C ATOM 39 F LIG 1 7.456 -1.559 -1.740 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.779 -0.444 0.090 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.853 0.117 -1.706 0.00 0.00 -0.166 F ENDBRANCH 33 38 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 9