REMARK Name = BDB017536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.322 -0.006 1.126 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.181 1.013 1.977 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.188 1.885 1.484 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.655 2.924 2.317 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -1.179 3.089 3.618 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.221 2.219 4.115 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.683 1.680 0.176 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -1.156 0.692 -0.655 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.272 1.196 3.304 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.165 -0.157 -0.178 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.355 -0.897 1.593 0.00 0.00 -0.195 N BRANCH 11 12 ATOM 12 S LIG 1 2.985 -0.439 1.355 0.00 0.00 +0.076 S ATOM 13 O LIG 1 3.833 -1.427 1.990 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.143 0.946 1.746 0.00 0.00 -0.150 OA BRANCH 12 20 ATOM 15 C LIG 1 3.716 -0.833 -4.744 0.00 0.00 +0.044 C ATOM 16 C LIG 1 3.535 -0.740 -3.257 0.00 0.00 -0.050 A ATOM 17 C LIG 1 3.846 -1.821 -2.435 0.00 0.00 +0.008 A ATOM 18 C LIG 1 3.718 -1.750 -1.033 0.00 0.00 -0.023 A ATOM 19 C LIG 1 4.202 -2.956 -0.269 0.00 0.00 +0.046 C ATOM 20 C LIG 1 3.236 -0.550 -0.444 0.00 0.00 +0.115 A ATOM 21 C LIG 1 3.001 0.585 -1.269 0.00 0.00 -0.023 A ATOM 22 C LIG 1 2.673 1.969 -0.765 0.00 0.00 +0.046 C ATOM 23 C LIG 1 3.147 0.460 -2.665 0.00 0.00 +0.008 A ENDBRANCH 12 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 1.014 -2.338 1.594 0.00 0.00 +0.211 C BRANCH 24 25 ATOM 25 C LIG 1 1.476 -3.018 2.836 0.00 0.00 +0.193 A ATOM 26 N LIG 1 2.158 -4.177 2.848 0.00 0.00 -0.137 NA ATOM 27 N LIG 1 2.343 -4.313 4.172 0.00 0.00 -0.176 N ATOM 28 H LIG 1 2.889 -5.072 4.569 0.00 0.00 +0.214 HD ATOM 29 N LIG 1 1.748 -3.396 4.945 0.00 0.00 -0.049 NA ATOM 30 N LIG 1 1.188 -2.549 4.093 0.00 0.00 -0.111 NA ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 31 ATOM 31 O LIG 1 -2.669 2.485 -0.351 0.00 0.00 -0.472 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.987 1.977 -0.055 0.00 0.00 +0.311 C BRANCH 32 33 ATOM 33 C LIG 1 -4.408 0.961 -1.111 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.394 1.291 -2.476 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -4.769 0.350 -3.437 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.161 -0.928 -3.046 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.179 -1.269 -1.695 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.806 -0.331 -0.731 0.00 0.00 +0.008 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -4.989 3.142 0.033 0.00 0.00 +0.351 C ATOM 40 O LIG 1 -6.153 3.155 -0.343 0.00 0.00 -0.246 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.498 4.237 0.658 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -5.243 4.875 0.632 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 10