REMARK Name = BDB052046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.785 -0.270 0.228 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.036 0.915 -0.454 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.548 1.548 -1.049 0.00 0.00 -0.071 S ATOM 4 C LIG 1 0.304 0.246 -0.322 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -0.446 -0.636 0.302 0.00 0.00 -0.243 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.696 -2.741 2.156 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.484 -2.437 2.779 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.537 -1.632 2.141 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.792 -1.109 0.869 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.000 -1.432 0.238 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.949 -2.238 0.880 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.788 -3.860 2.303 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.534 -3.535 2.889 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.272 1.668 -0.680 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.052 2.087 0.404 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.240 2.792 0.191 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.669 3.093 -1.103 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.898 2.679 -2.189 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.708 1.971 -1.978 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.846 3.785 -1.169 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.310 4.145 -2.464 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 1.794 0.151 -0.446 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 S LIG 1 2.628 1.141 0.843 0.00 0.00 -0.118 S BRANCH 23 24 ATOM 24 C LIG 1 4.316 0.702 0.484 0.00 0.00 +0.009 A ATOM 25 C LIG 1 4.947 1.155 -0.676 0.00 0.00 +0.021 A ATOM 26 C LIG 1 6.279 0.804 -0.953 0.00 0.00 -0.008 A ATOM 27 C LIG 1 6.934 1.305 -2.212 0.00 0.00 +0.047 C ATOM 28 C LIG 1 6.988 -0.007 -0.048 0.00 0.00 +0.124 A ATOM 29 C LIG 1 6.356 -0.445 1.119 0.00 0.00 +0.047 A ATOM 30 C LIG 1 5.029 -0.090 1.383 0.00 0.00 +0.018 A BRANCH 28 31 ATOM 31 O LIG 1 8.279 -0.294 -0.405 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 9.033 -1.173 0.414 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 8.645 -2.639 0.331 0.00 0.00 +0.343 C ATOM 34 O LIG 1 8.514 -3.398 1.279 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 8.478 -3.085 -0.930 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.222 -4.025 -0.827 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11