REMARK Name = BDB048653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.282 -1.032 1.820 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.984 -0.613 2.130 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.488 0.619 1.668 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.302 1.432 0.860 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -2.605 1.024 0.565 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.091 -0.197 1.043 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.787 -2.376 2.295 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 -2.182 -3.552 1.512 0.00 0.00 +0.102 C BRANCH 8 10 ATOM 9 C LIG 1 -3.850 -5.266 2.494 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.399 -4.910 2.204 0.00 0.00 +0.011 C ENDBRANCH 8 10 BRANCH 8 11 ATOM 11 C LIG 1 -2.653 -3.628 0.075 0.00 0.00 +0.308 C ATOM 12 O LIG 1 -1.999 -4.056 -0.863 0.00 0.00 -0.251 OA BRANCH 11 13 ATOM 13 O LIG 1 -3.932 -3.256 -0.120 0.00 0.00 -0.480 OA ATOM 14 H LIG 1 -4.064 -3.404 -1.080 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 15 ATOM 15 C LIG 1 0.932 1.010 2.002 0.00 0.00 +0.143 C BRANCH 15 16 ATOM 16 N LIG 1 1.814 0.736 0.890 0.00 0.00 -0.307 N ATOM 17 H LIG 1 1.648 1.292 0.063 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 2.429 -0.490 0.756 0.00 0.00 +0.244 C ATOM 19 O LIG 1 2.405 -1.362 1.619 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 3.116 -0.742 -0.541 0.00 0.00 +0.037 A ATOM 21 C LIG 1 3.649 0.296 -1.315 0.00 0.00 +0.013 A ATOM 22 C LIG 1 4.282 0.012 -2.529 0.00 0.00 +0.013 A ATOM 23 C LIG 1 4.404 -1.312 -2.980 0.00 0.00 +0.055 A ATOM 24 C LIG 1 3.871 -2.348 -2.196 0.00 0.00 +0.013 A ATOM 25 C LIG 1 3.239 -2.065 -0.983 0.00 0.00 +0.013 A BRANCH 23 26 ATOM 26 C LIG 1 5.068 -1.622 -4.301 0.00 0.00 +0.417 C ATOM 27 F LIG 1 5.765 -2.792 -4.286 0.00 0.00 -0.166 F ATOM 28 F LIG 1 5.957 -0.665 -4.691 0.00 0.00 -0.166 F ATOM 29 F LIG 1 4.169 -1.732 -5.317 0.00 0.00 -0.166 F ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 15 16 ENDBRANCH 3 15 BRANCH 4 30 ATOM 30 O LIG 1 -0.717 2.584 0.404 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.480 3.417 -0.470 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 C LIG 1 -0.635 4.596 -0.900 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -0.732 5.094 -2.208 0.00 0.00 +0.007 A ATOM 34 C LIG 1 0.017 6.204 -2.603 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.861 6.837 -1.693 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.956 6.362 -0.387 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.209 5.251 0.009 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 12