REMARK Name = BDB048657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.819 1.189 0.352 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.410 0.131 -0.479 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.210 -1.024 -0.572 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.420 -1.126 0.125 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.821 -0.059 0.934 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.026 1.087 1.049 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.033 2.260 0.420 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.372 3.385 1.200 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 0.714 4.451 1.073 0.00 0.00 +0.041 C BRANCH 9 11 ATOM 10 C LIG 1 1.446 6.768 1.733 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.366 5.706 1.869 0.00 0.00 -0.000 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 C LIG 1 0.894 0.176 -1.237 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 N LIG 1 1.963 -0.410 -0.460 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.861 -0.406 0.548 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.195 -0.658 -1.019 0.00 0.00 +0.247 C ATOM 16 O LIG 1 3.420 -0.509 -2.217 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 4.283 -1.123 -0.112 0.00 0.00 +0.072 A ATOM 18 C LIG 1 4.126 -1.251 1.268 0.00 0.00 +0.136 A ATOM 19 F LIG 1 2.964 -0.947 1.867 0.00 0.00 -0.205 F ATOM 20 C LIG 1 5.175 -1.697 2.076 0.00 0.00 +0.051 A ATOM 21 C LIG 1 6.418 -2.020 1.514 0.00 0.00 +0.058 A ATOM 22 C LIG 1 6.580 -1.898 0.125 0.00 0.00 +0.013 A ATOM 23 C LIG 1 5.525 -1.449 -0.678 0.00 0.00 +0.016 A BRANCH 21 24 ATOM 24 C LIG 1 7.544 -2.525 2.383 0.00 0.00 +0.418 C ATOM 25 F LIG 1 7.509 -3.877 2.535 0.00 0.00 -0.166 F ATOM 26 F LIG 1 8.776 -2.231 1.885 0.00 0.00 -0.166 F ATOM 27 F LIG 1 7.516 -2.004 3.642 0.00 0.00 -0.166 F ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 4 28 ATOM 28 C LIG 1 -3.269 -2.369 0.006 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -3.931 -2.540 -1.374 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 -4.495 -3.947 -1.455 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -3.994 -4.829 -2.138 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.583 -4.173 -0.688 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -5.902 -3.405 -0.181 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -4.981 -1.456 -1.681 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 -5.697 -1.614 -3.030 0.00 0.00 -0.003 C ATOM 36 C LIG 1 -4.764 -1.518 -4.229 0.00 0.00 +0.004 C ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 14