REMARK Name = BDB001265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.627 -0.552 1.477 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.148 -1.346 0.619 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.293 -1.526 -0.698 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -1.452 -0.892 -1.159 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.191 -0.055 -0.313 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -1.772 0.105 1.013 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.246 -0.330 2.778 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.929 -1.233 3.657 0.00 0.00 +0.317 C BRANCH 8 11 ATOM 9 C LIG 1 0.384 -0.564 7.519 0.00 0.00 +0.106 C ATOM 10 C LIG 1 -0.087 -0.804 6.155 0.00 0.00 -0.102 C ATOM 11 C LIG 1 -0.467 -0.997 5.032 0.00 0.00 -0.062 C ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 S LIG 1 1.635 -2.166 1.189 0.00 0.00 -0.086 S BRANCH 12 13 ATOM 13 C LIG 1 2.868 -1.499 0.069 0.00 0.00 +0.016 A ATOM 14 C LIG 1 3.495 -0.246 0.247 0.00 0.00 -0.027 A ATOM 15 C LIG 1 3.152 0.627 1.439 0.00 0.00 +0.036 C ATOM 16 C LIG 1 3.647 2.066 1.331 0.00 0.00 +0.005 C ATOM 17 C LIG 1 5.095 2.091 0.883 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.216 1.486 -0.510 0.00 0.00 +0.039 C ATOM 19 C LIG 1 4.506 0.155 -0.666 0.00 0.00 -0.001 A ATOM 20 C LIG 1 4.838 -0.668 -1.765 0.00 0.00 +0.125 A ATOM 21 C LIG 1 4.207 -1.900 -1.924 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.242 -2.315 -1.007 0.00 0.00 +0.019 A BRANCH 20 23 ATOM 23 O LIG 1 5.787 -0.168 -2.619 0.00 0.00 -0.481 OA BRANCH 23 24 ATOM 24 C LIG 1 6.228 -1.000 -3.682 0.00 0.00 +0.349 C BRANCH 24 25 ATOM 25 C LIG 1 7.315 -0.322 -4.494 0.00 0.00 +0.343 C ATOM 26 O LIG 1 7.490 -0.454 -5.697 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 8.168 0.427 -3.766 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 8.802 0.783 -4.421 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 5 29 ATOM 29 C LIG 1 -3.441 0.628 -0.808 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 O LIG 1 -4.540 -0.247 -0.568 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.777 0.181 -0.960 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -6.075 1.410 -1.550 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -7.394 1.719 -1.903 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -8.433 0.803 -1.677 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -8.126 -0.425 -1.076 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -6.809 -0.730 -0.724 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 -9.856 1.149 -2.039 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -9.946 1.982 -3.113 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -10.610 0.058 -2.353 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.510 1.777 -1.023 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 13