REMARK Name = BDB007579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.886 -1.379 -2.447 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.052 -1.189 -1.570 0.00 0.00 +0.244 C ATOM 3 N LIG 1 0.314 -1.390 -0.230 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.463 -1.454 0.414 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.329 -0.756 -1.922 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -2.137 -0.039 -1.026 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.443 0.347 -1.368 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -3.888 0.058 -2.663 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -3.086 -0.644 -3.569 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.809 -1.053 -3.199 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 N LIG 1 -4.169 1.110 -0.450 0.00 0.00 -0.340 N ATOM 12 H LIG 1 -3.890 0.938 0.512 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 -5.613 1.319 -0.606 0.00 0.00 +0.086 C ATOM 14 C LIG 1 -6.424 0.038 -0.311 0.00 0.00 +0.107 C ATOM 15 N LIG 1 -7.486 0.463 0.613 0.00 0.00 -0.293 NA ATOM 16 C LIG 1 -6.867 1.485 1.456 0.00 0.00 +0.086 C ATOM 17 C LIG 1 -6.104 2.324 0.445 0.00 0.00 +0.039 C BRANCH 15 18 ATOM 18 C LIG 1 -8.062 -0.651 1.400 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 -8.730 -1.804 0.625 0.00 0.00 +0.402 C ATOM 20 F LIG 1 -9.704 -1.366 -0.201 0.00 0.00 -0.169 F ATOM 21 F LIG 1 -9.293 -2.684 1.488 0.00 0.00 -0.169 F ATOM 22 F LIG 1 -7.830 -2.492 -0.115 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 1.589 -1.945 0.208 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 2.734 -0.917 0.149 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.343 0.213 0.949 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 1.568 0.585 0.488 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.037 -1.538 0.707 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 5.282 -0.813 0.366 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 5.273 0.571 0.883 0.00 0.00 +0.120 C ATOM 30 C LIG 1 6.611 1.282 0.783 0.00 0.00 -0.030 A ATOM 31 C LIG 1 7.803 0.568 0.577 0.00 0.00 -0.042 A ATOM 32 C LIG 1 9.024 1.253 0.505 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.065 2.637 0.666 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.889 3.347 0.892 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.754 -0.922 0.373 0.00 0.00 +0.051 C ATOM 36 C LIG 1 6.668 2.674 0.953 0.00 0.00 +0.005 A ATOM 37 C LIG 1 6.450 -1.536 0.895 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10