REMARK Name = BDB054990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.112 -1.207 1.939 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.191 -0.456 0.753 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.791 -1.025 -0.385 0.00 0.00 +0.012 A ATOM 4 C LIG 1 3.333 -2.317 -0.353 0.00 0.00 -0.046 A ATOM 5 C LIG 1 3.223 -3.059 0.826 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.622 -2.508 1.962 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.503 -0.598 3.005 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.664 -1.207 4.283 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 1.933 1.012 5.470 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.109 -0.264 5.350 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 1.609 0.934 0.656 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.225 0.880 0.242 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -0.322 0.110 0.604 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -0.450 2.034 -0.083 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.076 3.134 -0.177 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.911 1.873 -0.298 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.424 0.755 -0.956 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -3.805 0.628 -1.153 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -4.705 1.602 -0.689 0.00 0.00 -0.041 A ATOM 20 C LIG 1 -4.158 2.718 -0.023 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.777 2.863 0.156 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -6.229 1.475 -0.867 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -6.834 2.776 -1.480 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -8.367 2.681 -1.588 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -8.738 1.508 -2.505 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -8.189 0.200 -1.923 0.00 0.00 -0.010 C ATOM 27 C LIG 1 -8.790 -0.031 -0.529 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -8.418 1.135 0.400 0.00 0.00 -0.010 C ATOM 29 C LIG 1 -8.961 2.446 -0.189 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -6.658 0.296 -1.799 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -6.888 1.228 0.519 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 3.971 -2.911 -1.589 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 5.411 -3.418 -1.400 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 5.661 -4.488 -2.438 0.00 0.00 +0.308 C ATOM 35 O LIG 1 6.244 -4.366 -3.504 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 5.128 -5.677 -2.088 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 5.331 -6.269 -2.846 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 6.494 -2.328 -1.528 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 6.500 -1.320 -0.375 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 7.719 -0.431 -0.419 0.00 0.00 -0.047 A ATOM 41 C LIG 1 7.751 0.688 -1.261 0.00 0.00 +0.003 A ATOM 42 C LIG 1 8.884 1.500 -1.315 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.996 1.201 -0.530 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.976 0.091 0.309 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.844 -0.724 0.363 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 14