REMARK Name = BDB041408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.505 -2.306 -0.137 0.00 0.00 -0.038 A ATOM 2 C LIG 1 1.098 -3.451 0.563 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.273 -3.740 0.768 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.229 -2.855 0.258 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.826 -3.408 0.637 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -2.254 -4.785 1.453 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.859 -1.688 -0.458 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.883 -4.846 1.454 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.522 -1.459 -0.652 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.995 -2.024 -0.333 0.00 0.00 +0.061 C BRANCH 10 21 ATOM 11 C LIG 1 2.733 -0.472 2.267 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.247 0.166 1.007 0.00 0.00 -0.014 A ATOM 13 C LIG 1 3.600 1.530 0.992 0.00 0.00 +0.135 A ATOM 14 N LIG 1 3.579 2.494 1.969 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 4.014 3.633 1.439 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 4.306 3.387 0.144 0.00 0.00 -0.230 N ATOM 17 C LIG 1 4.800 4.438 -0.699 0.00 0.00 +0.176 C ATOM 18 C LIG 1 4.065 2.086 -0.187 0.00 0.00 +0.179 A ATOM 19 N LIG 1 4.234 1.481 -1.374 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 3.866 0.174 -1.337 0.00 0.00 +0.117 A ATOM 21 C LIG 1 3.378 -0.540 -0.228 0.00 0.00 -0.016 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 3.561 -2.844 -1.513 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.760 -2.766 -2.788 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.342 -1.761 -3.335 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.568 -3.976 -3.347 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 2.039 -3.790 -4.152 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.845 -0.682 -1.023 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -1.610 0.692 -0.536 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -2.285 1.677 -1.406 0.00 0.00 +0.139 C ATOM 30 C LIG 1 -2.566 3.042 -0.747 0.00 0.00 +0.291 C ATOM 31 O LIG 1 -3.803 3.068 -0.002 0.00 0.00 -0.477 OA ATOM 32 C LIG 1 -4.161 2.035 0.809 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -3.377 0.963 1.243 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -3.874 -0.040 2.021 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -5.163 0.048 2.375 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -6.014 1.068 2.025 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -5.495 2.080 1.227 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -1.914 0.849 0.895 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -2.675 4.094 -1.854 0.00 0.00 +0.428 C ATOM 40 F LIG 1 -1.515 4.203 -2.543 0.00 0.00 -0.167 F ATOM 41 F LIG 1 -3.646 3.790 -2.745 0.00 0.00 -0.167 F ATOM 42 F LIG 1 -2.949 5.319 -1.349 0.00 0.00 -0.167 F ENDBRANCH 30 39 BRANCH 35 43 ATOM 43 O LIG 1 -5.594 -0.985 3.137 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 -4.774 -1.510 3.178 0.00 0.00 +0.294 HD ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9