REMARK Name = BDB052044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 1.042 1.137 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.285 -0.211 1.740 0.00 0.00 +0.048 A ATOM 3 S LIG 1 0.055 -0.342 2.820 0.00 0.00 -0.060 S ATOM 4 C LIG 1 0.565 1.225 2.371 0.00 0.00 +0.140 A ATOM 5 N LIG 1 -0.188 1.849 1.496 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.053 2.562 -1.728 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -2.684 2.772 -1.886 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.782 2.268 -0.940 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.233 1.540 0.170 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.609 1.344 0.329 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.508 1.846 -0.619 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.630 3.794 -3.676 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.038 2.998 -2.570 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.175 -1.363 1.572 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -2.345 -1.945 0.311 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -3.202 -3.036 0.145 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -3.901 -3.565 1.231 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -3.737 -2.990 2.491 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -2.879 -1.896 2.660 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -4.703 -4.632 0.930 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -5.436 -5.209 2.003 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 2.006 1.980 3.021 0.00 0.00 -0.063 S BRANCH 22 23 ATOM 23 C LIG 1 3.161 1.386 1.797 0.00 0.00 +0.015 A ATOM 24 C LIG 1 3.062 1.774 0.457 0.00 0.00 +0.022 A ATOM 25 C LIG 1 3.973 1.298 -0.500 0.00 0.00 -0.008 A ATOM 26 C LIG 1 3.837 1.731 -1.935 0.00 0.00 +0.047 C ATOM 27 C LIG 1 5.010 0.435 -0.103 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.117 0.061 1.240 0.00 0.00 +0.047 A ATOM 29 C LIG 1 4.198 0.536 2.183 0.00 0.00 +0.019 A BRANCH 27 30 ATOM 30 O LIG 1 5.850 0.024 -1.102 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 6.925 -0.836 -0.749 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 7.717 -1.214 -1.986 0.00 0.00 +0.343 C ATOM 33 O LIG 1 7.496 -0.912 -3.146 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 8.787 -1.984 -1.683 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 9.206 -2.145 -2.556 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10