REMARK Name = BDB060151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.392 0.122 0.576 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.150 0.214 1.245 0.00 0.00 +0.035 A ATOM 3 C LIG 1 0.756 1.189 2.150 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.508 1.100 2.737 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.363 0.038 2.420 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.970 -0.955 1.515 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.292 -0.858 0.945 0.00 0.00 -0.002 A ATOM 8 C LIG 1 1.010 -1.787 0.022 0.00 0.00 +0.058 C ATOM 9 C LIG 1 2.125 -0.868 -0.489 0.00 0.00 +0.110 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.045 1.374 0.193 0.00 0.00 +0.140 C BRANCH 10 13 ATOM 11 C LIG 1 5.982 1.286 -2.260 0.00 0.00 +0.121 A ATOM 12 C LIG 1 4.718 1.519 -1.707 0.00 0.00 +0.051 A ATOM 13 C LIG 1 4.413 1.115 -0.399 0.00 0.00 -0.026 A ATOM 14 C LIG 1 5.403 0.472 0.357 0.00 0.00 +0.020 A ATOM 15 C LIG 1 6.661 0.242 -0.195 0.00 0.00 +0.022 A ATOM 16 BR LIG 1 7.986 -0.631 0.837 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 6.957 0.645 -1.498 0.00 0.00 +0.061 A BRANCH 11 19 ATOM 18 C LIG 1 7.385 1.494 -4.170 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.130 1.734 -3.545 0.00 0.00 -0.495 OA ENDBRANCH 11 19 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 6 20 ATOM 20 N LIG 1 -1.918 -1.987 1.208 0.00 0.00 -0.192 N BRANCH 20 21 ATOM 21 S LIG 1 -2.877 -1.774 -0.177 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -3.830 -2.874 -0.173 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -2.009 -1.622 -1.321 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.780 -0.248 0.148 0.00 0.00 +0.115 A ATOM 25 C LIG 1 -4.854 -0.265 1.078 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -5.296 -1.488 1.838 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -5.584 0.917 1.302 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -5.258 2.108 0.656 0.00 0.00 -0.050 A ATOM 29 C LIG 1 -6.071 3.349 0.887 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -4.203 2.114 -0.257 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.447 0.955 -0.522 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -2.331 1.095 -1.524 0.00 0.00 +0.046 C ENDBRANCH 21 24 ENDBRANCH 20 21 BRANCH 20 33 ATOM 33 C LIG 1 -1.578 -3.374 1.595 0.00 0.00 +0.251 C BRANCH 33 34 ATOM 34 C LIG 1 -1.173 -4.370 0.531 0.00 0.00 +0.324 C ATOM 35 O LIG 1 -0.026 -4.775 0.391 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.180 -4.840 -0.238 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -3.049 -4.382 -0.125 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 20 33 ENDBRANCH 6 20 TORSDOF 9