REMARK Name = BDB041325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.615 0.275 -0.153 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.007 1.343 0.639 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -0.443 1.513 0.571 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.051 2.446 1.319 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -0.312 3.269 2.132 0.00 0.00 -0.328 N ATOM 6 H LIG 1 -0.765 3.979 2.696 0.00 0.00 +0.168 HD ATOM 7 C LIG 1 1.054 3.206 2.245 0.00 0.00 +0.249 A ATOM 8 O LIG 1 1.692 3.957 2.972 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -1.194 0.578 -0.356 0.00 0.00 +0.128 A ATOM 10 N LIG 1 -0.568 -0.363 -1.022 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 1.725 2.159 1.435 0.00 0.00 +0.079 A ATOM 12 C LIG 1 0.797 -0.487 -0.906 0.00 0.00 +0.122 A ENDROOT BRANCH 1 15 ATOM 13 C LIG 1 2.854 -1.645 1.772 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.657 -0.943 0.709 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.060 -0.037 -0.194 0.00 0.00 -0.013 A ATOM 16 C LIG 1 3.851 0.613 -1.158 0.00 0.00 +0.011 A ATOM 17 C LIG 1 5.221 0.366 -1.239 0.00 0.00 +0.027 A ATOM 18 C LIG 1 5.803 -0.543 -0.357 0.00 0.00 +0.088 A ATOM 19 C LIG 1 5.038 -1.185 0.621 0.00 0.00 +0.031 A BRANCH 18 20 ATOM 20 S LIG 1 7.551 -0.855 -0.448 0.00 0.00 -0.006 S ATOM 21 O LIG 1 7.984 -1.307 0.861 0.00 0.00 -0.170 OA ATOM 22 O LIG 1 8.169 0.294 -1.080 0.00 0.00 -0.170 OA ATOM 23 C LIG 1 7.660 -2.226 -1.568 0.00 0.00 +0.200 C ENDBRANCH 18 20 ENDBRANCH 1 15 BRANCH 9 24 ATOM 24 N LIG 1 -2.563 0.693 -0.521 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.947 1.619 -0.383 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.264 -0.045 -1.559 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 -4.745 0.092 -1.352 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -5.404 -0.519 -0.289 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.864 -1.333 0.827 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -6.175 -1.883 1.387 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -7.259 -1.005 1.001 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -6.771 -0.355 -0.102 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.542 0.416 -0.947 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -6.905 1.032 -2.025 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.526 0.867 -2.217 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -4.949 1.490 -3.255 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 5