REMARK Name = BDB056636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.492 0.332 -0.546 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.458 -0.600 0.105 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.869 -0.015 0.403 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.298 0.939 -0.715 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.274 2.044 -1.035 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.644 3.353 -0.302 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.167 1.681 -0.649 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.023 2.563 -0.563 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.571 -1.929 -0.644 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.478 -3.137 0.071 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.591 -4.366 -0.583 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.807 -4.401 -1.958 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.947 -5.914 -2.764 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.915 -3.217 -2.682 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.802 -1.988 -2.026 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.079 0.595 1.788 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.055 1.171 2.551 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.320 1.705 3.816 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.035 2.397 4.728 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.607 1.683 4.341 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.640 1.125 3.594 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.378 0.589 2.331 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.941 -0.060 -0.532 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.109 -0.309 -3.087 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.673 0.350 -1.837 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.683 0.499 0.692 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.928 -0.618 1.323 0.00 0.00 -0.030 S ATOM 28 O LIG 1 4.695 0.110 2.316 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.590 -1.266 0.208 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 2.974 -1.855 2.191 0.00 0.00 +0.162 C ATOM 31 C LIG 1 3.867 -2.880 2.862 0.00 0.00 +0.028 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -1.222 2.310 -2.561 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -2.513 2.849 -3.123 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -3.499 2.159 -3.328 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.497 4.178 -3.355 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -1.654 4.623 -3.141 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10