REMARK Name = BDB023777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.577 1.264 1.165 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.222 1.171 -0.040 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.072 0.082 0.020 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.881 -0.235 -1.141 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.702 0.693 -2.150 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.353 0.639 -3.430 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.151 2.039 -3.987 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.824 2.493 -3.388 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.787 1.745 -2.087 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -3.621 -1.209 -1.217 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -1.926 -0.514 1.298 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -1.016 2.022 -1.080 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -0.990 0.239 1.986 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -2.598 -1.661 1.869 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.892 -2.812 2.220 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -0.562 -2.881 2.049 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -2.568 -3.908 2.744 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -1.893 -5.019 3.082 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -3.952 -3.881 2.932 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -4.679 -2.732 2.594 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -3.989 -1.627 2.059 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -6.152 -2.583 2.772 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -6.716 -1.509 2.594 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.860 -3.682 3.154 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -7.851 -3.587 3.323 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.396 -4.558 3.370 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -4.556 -4.998 3.456 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -3.853 -5.657 3.617 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 0.366 2.305 1.527 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 2.016 1.652 -0.146 0.00 0.00 -0.283 N ATOM 31 H LIG 1 1.208 1.732 -0.769 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 1.798 1.939 1.191 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.661 1.964 2.067 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 5.598 0.685 -0.730 0.00 0.00 +0.126 A ATOM 35 N LIG 1 5.588 0.454 -2.058 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 4.429 0.622 -2.727 0.00 0.00 +0.235 A ATOM 37 F LIG 1 4.465 0.385 -4.048 0.00 0.00 -0.182 F ATOM 38 C LIG 1 3.238 1.019 -2.141 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 1.818 1.200 -3.105 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 3.229 1.252 -0.766 0.00 0.00 +0.060 A ATOM 41 C LIG 1 4.424 1.065 -0.065 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 42 C LIG 1 7.889 -0.034 -0.817 0.00 0.00 +0.130 C ATOM 43 N LIG 1 6.793 0.502 -0.009 0.00 0.00 -0.321 N ATOM 44 C LIG 1 7.162 1.634 0.841 0.00 0.00 +0.130 C ENDBRANCH 34 43 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7