REMARK Name = BDB031976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.069 1.346 -0.279 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.124 2.663 -0.448 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.262 3.281 -1.202 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.842 3.608 0.179 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.667 4.818 0.050 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.895 3.049 0.898 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.777 3.971 1.611 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.139 1.668 0.981 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.240 0.827 0.407 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.491 -0.646 0.534 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.345 -1.364 -0.632 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.034 -0.887 -1.470 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.848 -1.134 1.604 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.554 -2.774 -0.692 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.465 -3.732 -0.299 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.862 -3.602 -1.740 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.266 1.202 1.668 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.069 0.296 2.126 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.550 1.067 1.056 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.540 0.322 1.722 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.235 -0.295 2.875 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.830 0.190 1.218 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.159 0.830 0.028 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.078 0.651 -0.746 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.208 1.597 -0.645 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.912 1.721 -0.127 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.796 0.416 -0.833 0.00 0.00 -0.455 OA BRANCH 27 33 ATOM 28 C LIG 1 3.640 -1.696 -0.017 0.00 0.00 +0.088 A ATOM 29 C LIG 1 3.915 -1.320 1.299 0.00 0.00 +0.146 A ATOM 30 F LIG 1 4.923 -1.907 1.963 0.00 0.00 -0.204 F ATOM 31 C LIG 1 3.156 -0.346 1.938 0.00 0.00 +0.044 A ATOM 32 C LIG 1 2.102 0.266 1.256 0.00 0.00 +0.049 A ATOM 33 C LIG 1 1.814 -0.107 -0.061 0.00 0.00 +0.130 A ATOM 34 C LIG 1 2.586 -1.087 -0.696 0.00 0.00 +0.073 A BRANCH 28 35 ATOM 35 N LIG 1 4.451 -2.696 -0.647 0.00 0.00 -0.204 N ATOM 36 H LIG 1 4.985 -3.269 0.005 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 5.422 -2.225 -1.927 0.00 0.00 +0.109 S ATOM 38 O LIG 1 4.636 -1.552 -2.931 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 6.279 -3.340 -2.252 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 7.436 -1.518 -0.297 0.00 0.00 +0.129 C ATOM 41 N LIG 1 6.374 -1.054 -1.199 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 6.723 -0.427 -1.925 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 9