REMARK Name = BDB057000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.738 -0.984 -0.411 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.904 -1.580 -1.330 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.518 -2.996 -1.221 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.100 -3.357 -2.647 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.572 -2.072 -3.134 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.298 -0.972 -2.514 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.082 -1.624 0.584 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.638 -3.197 -0.211 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.338 -2.794 1.076 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.583 -2.394 1.252 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.709 -3.720 -0.517 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.333 -2.725 2.117 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.050 -1.398 2.081 0.00 0.00 -0.030 A ATOM 14 C LIG 1 1.619 -0.324 2.868 0.00 0.00 +0.006 A ATOM 15 C LIG 1 2.284 0.906 2.811 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.379 1.095 1.952 0.00 0.00 -0.010 A ATOM 17 C LIG 1 3.789 0.023 1.149 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.139 -1.210 1.218 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 4.077 2.384 1.872 0.00 0.00 +0.042 A ATOM 20 C LIG 1 5.436 2.687 1.870 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.569 1.740 2.007 0.00 0.00 +0.067 C ATOM 22 N LIG 1 5.745 4.034 1.719 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 4.639 4.732 1.644 0.00 0.00 +0.156 A ATOM 24 S LIG 1 3.179 3.846 1.710 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.607 -2.001 -4.552 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.281 -2.209 -4.898 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.170 0.505 -0.628 0.00 0.00 +0.167 C BRANCH 27 30 ATOM 28 C LIG 1 -4.363 -1.260 -1.847 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -3.977 0.081 -2.416 0.00 0.00 +0.213 C ATOM 30 N LIG 1 -2.824 0.715 -1.954 0.00 0.00 -0.293 N ATOM 31 C LIG 1 -2.425 1.908 -2.705 0.00 0.00 +0.133 C ATOM 32 O LIG 1 -4.635 0.535 -3.354 0.00 0.00 -0.276 OA ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.867 1.203 0.611 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.206 0.572 1.032 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -1.909 1.173 1.831 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.151 2.699 0.328 0.00 0.00 +0.013 C ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 8