REMARK Name = BDB064683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.908 -0.264 -0.229 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.792 0.488 0.118 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -0.458 0.198 -0.442 0.00 0.00 +0.111 C ATOM 4 C LIG 1 0.346 1.499 -0.182 0.00 0.00 +0.058 C ATOM 5 C LIG 1 -0.715 2.583 -0.155 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.883 1.888 0.540 0.00 0.00 +0.139 C ATOM 7 O LIG 1 -2.821 -1.170 -1.061 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.280 -1.073 0.082 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.572 -0.978 1.598 0.00 0.00 +0.263 C ATOM 10 O LIG 1 -0.271 -0.947 2.484 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 1.943 -0.890 1.802 0.00 0.00 -0.163 NA ATOM 12 C LIG 1 2.523 -0.965 0.631 0.00 0.00 +0.119 C ATOM 13 N LIG 1 1.664 -1.131 -0.429 0.00 0.00 -0.316 N ATOM 14 H LIG 1 1.874 -0.724 -1.331 0.00 0.00 +0.148 HD ATOM 15 C LIG 1 -0.372 -2.416 -0.225 0.00 0.00 +0.043 C BRANCH 12 16 ATOM 16 C LIG 1 3.993 -0.854 0.474 0.00 0.00 +0.012 A ATOM 17 C LIG 1 4.606 -1.152 -0.747 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.994 -1.036 -0.879 0.00 0.00 +0.010 A ATOM 19 C LIG 1 6.785 -0.626 0.204 0.00 0.00 -0.010 A ATOM 20 C LIG 1 6.162 -0.336 1.425 0.00 0.00 +0.010 A ATOM 21 C LIG 1 4.775 -0.452 1.561 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 C LIG 1 8.235 -0.493 0.069 0.00 0.00 +0.042 A ATOM 23 C LIG 1 9.059 0.608 0.265 0.00 0.00 +0.053 A ATOM 24 C LIG 1 8.643 1.983 0.648 0.00 0.00 +0.067 C ATOM 25 N LIG 1 10.412 0.370 0.068 0.00 0.00 -0.252 NA ATOM 26 C LIG 1 10.597 -0.886 -0.267 0.00 0.00 +0.156 A ATOM 27 S LIG 1 9.190 -1.854 -0.374 0.00 0.00 -0.075 S ENDBRANCH 19 22 ENDBRANCH 12 16 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 -1.067 2.939 -1.490 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -0.359 3.505 -1.842 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -4.246 0.085 0.460 0.00 0.00 +0.149 C BRANCH 30 35 ATOM 31 C LIG 1 -6.830 2.186 -3.438 0.00 0.00 +0.069 C ATOM 32 C LIG 1 -6.209 1.814 -2.149 0.00 0.00 +0.081 A ATOM 33 N LIG 1 -6.422 2.559 -1.058 0.00 0.00 -0.083 NA ATOM 34 O LIG 1 -5.708 1.952 -0.043 0.00 0.00 -0.359 OA ATOM 35 C LIG 1 -5.076 0.846 -0.526 0.00 0.00 +0.150 A ATOM 36 C LIG 1 -5.364 0.720 -1.865 0.00 0.00 +0.071 A ENDBRANCH 30 35 BRANCH 30 37 ATOM 37 C LIG 1 -4.989 -1.142 1.096 0.00 0.00 -0.020 C ATOM 38 C LIG 1 -4.054 -1.838 2.109 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -5.472 -2.193 0.078 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -6.227 -0.648 1.884 0.00 0.00 +0.012 C ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 7