REMARK Name = BDB033152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.706 -2.920 -0.130 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.526 -2.769 -1.508 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.002 -3.681 -2.391 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.621 -4.756 -1.890 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.804 -5.021 -0.593 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.355 -4.076 0.262 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.846 -1.647 -2.037 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.468 -1.497 -3.412 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.167 -0.814 -2.958 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.102 -1.588 -3.333 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.322 -0.902 -2.712 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.405 0.491 -3.167 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.221 1.265 -2.774 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -0.050 0.654 -3.376 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.652 -1.054 -1.515 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.677 1.145 -2.793 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 3.912 1.556 -1.312 0.00 0.00 +0.132 C ATOM 18 O LIG 1 3.939 0.381 -0.487 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 4.521 0.618 0.792 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.036 0.864 0.666 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.376 1.512 -0.680 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.218 2.370 -1.176 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 6.477 1.734 1.778 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 6.226 2.723 1.731 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 8.011 1.513 2.426 0.00 0.00 +0.027 S ATOM 26 O LIG 1 8.289 2.717 3.177 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.889 1.050 1.373 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 7.727 0.187 3.581 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -2.233 -1.945 0.720 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -3.864 -1.358 2.417 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -2.652 -1.948 2.026 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -1.782 -2.462 2.992 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -2.153 -2.433 4.338 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -3.382 -1.886 4.707 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -3.733 -1.873 6.000 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.247 -1.350 3.761 0.00 0.00 +0.055 A BRANCH 30 40 ATOM 37 C LIG 1 -4.939 0.926 -1.275 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -5.673 1.035 0.067 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -4.832 0.565 1.190 0.00 0.00 -0.287 N ATOM 40 C LIG 1 -4.792 -0.814 1.416 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -5.517 -1.626 0.849 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 -3.929 1.560 1.824 0.00 0.00 +0.099 C ATOM 43 C LIG 1 -2.595 1.694 1.085 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -4.617 2.934 1.955 0.00 0.00 +0.182 C ATOM 45 O LIG 1 -5.176 3.365 0.708 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 -6.211 2.459 0.299 0.00 0.00 +0.182 C ENDBRANCH 30 40 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 8