REMARK Name = BDB053553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.818 -0.359 -1.389 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -2.730 0.633 -2.371 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.492 1.188 -2.702 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.323 0.765 -2.064 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.407 -0.223 -1.084 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.646 -0.782 -0.750 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.153 -0.955 -1.016 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -4.705 -0.475 0.335 0.00 0.00 +0.230 C BRANCH 8 9 ATOM 9 C LIG 1 -5.133 0.990 0.205 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -6.207 1.414 -0.193 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.177 1.853 0.609 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -4.569 2.737 0.448 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -5.795 -1.347 0.665 0.00 0.00 -0.365 OA BRANCH 13 15 ATOM 14 C LIG 1 -7.386 -2.156 2.246 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -6.261 -1.169 2.001 0.00 0.00 +0.157 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 0.813 1.399 -2.483 0.00 0.00 -0.492 OA BRANCH 16 17 ATOM 17 C LIG 1 2.068 0.964 -1.957 0.00 0.00 +0.235 C BRANCH 17 18 ATOM 18 C LIG 1 2.398 1.699 -0.659 0.00 0.00 +0.100 C BRANCH 18 19 ATOM 19 C LIG 1 3.693 1.260 -0.087 0.00 0.00 +0.086 A ATOM 20 C LIG 1 4.911 1.900 -0.059 0.00 0.00 +0.126 A ATOM 21 C LIG 1 5.419 3.196 -0.539 0.00 0.00 +0.088 C ATOM 22 O LIG 1 5.796 1.085 0.586 0.00 0.00 -0.440 OA ATOM 23 C LIG 1 5.069 -0.036 0.923 0.00 0.00 +0.234 A ATOM 24 N LIG 1 3.807 0.036 0.532 0.00 0.00 -0.213 NA BRANCH 23 25 ATOM 25 C LIG 1 5.646 -1.151 1.623 0.00 0.00 +0.074 A ATOM 26 S LIG 1 4.734 -2.544 2.031 0.00 0.00 -0.092 S ATOM 27 C LIG 1 6.079 -3.294 2.773 0.00 0.00 +0.046 A ATOM 28 C LIG 1 7.206 -2.506 2.716 0.00 0.00 +0.008 A ATOM 29 C LIG 1 6.956 -1.269 2.052 0.00 0.00 +0.021 A ENDBRANCH 23 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 11