REMARK Name = BDB063956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.271 -4.286 -0.067 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 0.855 -3.146 -0.090 0.00 0.00 +0.269 C ATOM 3 C LIG 1 1.609 -1.868 0.021 0.00 0.00 +0.130 C ATOM 4 C LIG 1 2.935 -1.843 0.207 0.00 0.00 +0.041 C ATOM 5 N LIG 1 0.730 -0.811 -0.082 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 -0.436 -1.364 -0.229 0.00 0.00 +0.188 C ATOM 7 N LIG 1 -0.424 -2.716 -0.232 0.00 0.00 -0.253 N ATOM 8 H LIG 1 -1.196 -3.339 -0.381 0.00 0.00 +0.158 HD ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 3.783 -0.648 0.345 0.00 0.00 -0.022 A ATOM 10 C LIG 1 4.905 -0.727 1.186 0.00 0.00 +0.025 A ATOM 11 C LIG 1 5.747 0.394 1.306 0.00 0.00 +0.039 A ATOM 12 C LIG 1 5.508 1.576 0.603 0.00 0.00 +0.078 A ATOM 13 N LIG 1 6.424 2.594 0.821 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 7.335 2.185 1.673 0.00 0.00 +0.157 A ATOM 15 C LIG 1 4.390 1.638 -0.249 0.00 0.00 +0.029 A ATOM 16 S LIG 1 7.169 0.587 2.262 0.00 0.00 -0.075 S ATOM 17 C LIG 1 3.545 0.527 -0.374 0.00 0.00 +0.010 A ENDBRANCH 4 9 BRANCH 6 18 ATOM 18 N LIG 1 -1.579 -0.647 -0.377 0.00 0.00 -0.313 N ATOM 19 H LIG 1 -1.399 0.343 -0.211 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.875 -1.085 0.083 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 -3.943 -0.140 -0.428 0.00 0.00 -0.019 A ATOM 22 C LIG 1 -4.291 1.050 0.255 0.00 0.00 +0.059 A ATOM 23 C LIG 1 -5.288 1.883 -0.285 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.921 1.559 -1.485 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.565 0.401 -2.166 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.582 -0.440 -1.645 0.00 0.00 +0.006 A BRANCH 22 27 ATOM 27 C LIG 1 -3.611 1.448 1.546 0.00 0.00 +0.418 C ATOM 28 F LIG 1 -3.839 0.556 2.548 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -4.007 2.659 2.028 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -2.258 1.526 1.410 0.00 0.00 -0.166 F ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 5