REMARK Name = BDB048659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 1.614 0.602 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.459 0.676 1.497 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.258 -0.383 1.965 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.594 -0.511 1.571 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.130 0.444 0.703 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.343 1.495 0.222 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.143 2.585 0.166 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.606 3.577 -0.752 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 -1.263 4.738 -0.006 0.00 0.00 +0.041 C BRANCH 9 11 ATOM 10 C LIG 1 -2.792 5.529 -1.883 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.674 5.893 -0.919 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 0.984 0.744 1.932 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 N LIG 1 1.834 0.073 0.975 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.605 0.227 0.002 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.128 -0.263 1.302 0.00 0.00 +0.244 C ATOM 16 O LIG 1 3.602 -0.123 2.424 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 3.971 -0.792 0.193 0.00 0.00 +0.037 A ATOM 18 C LIG 1 5.360 -0.643 0.282 0.00 0.00 +0.013 A ATOM 19 C LIG 1 6.188 -1.129 -0.734 0.00 0.00 +0.013 A ATOM 20 C LIG 1 5.639 -1.772 -1.854 0.00 0.00 +0.055 A ATOM 21 C LIG 1 4.247 -1.940 -1.925 0.00 0.00 +0.013 A ATOM 22 C LIG 1 3.416 -1.454 -0.909 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 C LIG 1 6.534 -2.318 -2.941 0.00 0.00 +0.417 C ATOM 24 F LIG 1 6.898 -3.609 -2.712 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.943 -2.308 -4.170 0.00 0.00 -0.166 F ATOM 26 F LIG 1 7.694 -1.619 -3.083 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 4 27 ATOM 27 C LIG 1 -3.440 -1.661 2.067 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C LIG 1 -3.412 -2.932 1.195 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -4.038 -2.628 -0.152 0.00 0.00 +0.308 C ATOM 30 O LIG 1 -5.203 -2.300 -0.325 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.205 -2.706 -1.203 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -3.763 -2.456 -1.968 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -2.016 -3.578 1.132 0.00 0.00 +0.011 C ATOM 34 C LIG 1 -2.059 -5.021 0.640 0.00 0.00 +0.004 C ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 13