REMARK Name = BDB055003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.863 0.826 -0.924 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -0.874 1.148 -1.855 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.323 0.424 -1.895 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.549 -0.630 -1.003 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.432 -0.942 -0.062 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.629 -0.214 -0.019 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.771 -1.311 -1.115 0.00 0.00 -0.284 N ATOM 8 H LIG 1 2.435 -0.987 -1.815 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.255 -2.352 -0.344 0.00 0.00 +0.231 C ATOM 10 O LIG 1 1.690 -2.898 0.599 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.634 -2.836 -0.827 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 4.401 -1.722 -1.449 0.00 0.00 -0.293 NA ATOM 13 C LIG 1 4.936 -0.793 -0.430 0.00 0.00 +0.097 C ATOM 14 C LIG 1 6.279 -1.360 0.035 0.00 0.00 +0.090 C ATOM 15 C LIG 1 6.652 -2.399 -1.020 0.00 0.00 +0.029 C ATOM 16 C LIG 1 5.614 -2.224 -2.118 0.00 0.00 +0.085 C BRANCH 14 17 ATOM 17 C LIG 1 7.290 -0.236 0.186 0.00 0.00 +0.218 C ATOM 18 N LIG 1 7.023 0.607 1.249 0.00 0.00 -0.312 N ATOM 19 H LIG 1 6.256 0.371 1.868 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.242 -0.075 -0.570 0.00 0.00 -0.275 OA BRANCH 18 21 ATOM 21 C LIG 1 7.852 1.790 1.526 0.00 0.00 +0.073 C ATOM 22 C LIG 1 7.519 3.024 0.651 0.00 0.00 +0.022 C ATOM 23 C LIG 1 7.733 3.884 1.912 0.00 0.00 +0.004 C ATOM 24 C LIG 1 7.382 2.630 2.738 0.00 0.00 +0.022 C ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 -3.370 1.773 -0.883 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 -6.680 -0.219 -0.439 0.00 0.00 +0.153 A ATOM 27 C LIG 1 -6.490 -1.285 -1.389 0.00 0.00 +0.105 A ATOM 28 N LIG 1 -5.334 -1.303 -2.110 0.00 0.00 -0.234 N ATOM 29 C LIG 1 -5.337 -2.387 -2.946 0.00 0.00 +0.113 A ATOM 30 C LIG 1 -6.519 -3.070 -2.764 0.00 0.00 +0.022 A ATOM 31 N LIG 1 -4.355 -0.403 -2.005 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 -4.590 0.520 -1.127 0.00 0.00 +0.214 A ATOM 33 C LIG 1 -7.258 -2.368 -1.778 0.00 0.00 +0.033 A ATOM 34 N LIG 1 -5.710 0.638 -0.350 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 -7.835 -0.178 0.318 0.00 0.00 -0.281 N ATOM 36 H LIG 1 -8.451 -0.972 0.231 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 -10.392 2.458 3.625 0.00 0.00 +0.065 C ATOM 38 C LIG 1 -9.428 1.940 2.632 0.00 0.00 +0.035 A ATOM 39 N LIG 1 -8.359 2.668 2.196 0.00 0.00 -0.280 N ATOM 40 H LIG 1 -8.082 3.607 2.465 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 -7.611 2.030 1.289 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 -8.191 0.840 1.129 0.00 0.00 +0.146 A ATOM 43 C LIG 1 -9.347 0.744 1.952 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 9