REMARK Name = BDB030405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.359 -1.665 0.976 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.874 -0.386 0.648 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -3.103 0.406 -0.217 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -3.494 1.649 -0.539 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -1.883 -0.040 -0.726 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -1.185 0.762 -1.545 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -1.371 -1.294 -0.393 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.119 -2.105 0.470 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -4.017 -3.904 1.695 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -3.709 -4.290 0.814 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -4.643 -4.476 2.250 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -4.113 -2.555 1.902 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -4.814 -2.101 2.797 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -5.136 0.014 1.142 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.379 -0.429 2.038 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.149 0.864 0.662 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -7.085 1.387 1.571 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.008 1.040 2.866 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.100 2.257 1.179 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.191 2.627 -0.158 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.690 3.925 -0.772 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.279 2.128 -1.087 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.265 1.253 -0.676 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 -0.030 -1.743 -0.920 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.141 -1.089 -0.232 0.00 0.00 -0.006 A ATOM 26 C LIG 1 1.962 -0.196 -0.927 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.710 0.079 -2.217 0.00 0.00 -0.203 F ATOM 28 C LIG 1 3.046 0.430 -0.303 0.00 0.00 +0.083 A ATOM 29 C LIG 1 3.340 0.145 1.029 0.00 0.00 +0.027 A ATOM 30 C LIG 1 2.532 -0.747 1.736 0.00 0.00 +0.002 A ATOM 31 C LIG 1 1.441 -1.360 1.112 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 3.907 1.290 -1.062 0.00 0.00 -0.218 N ATOM 33 H LIG 1 3.419 1.745 -1.841 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 5.296 0.549 -1.718 0.00 0.00 +0.043 S ATOM 35 O LIG 1 5.411 1.094 -3.055 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 5.244 -0.878 -1.482 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 6.569 1.291 -0.688 0.00 0.00 +0.192 C BRANCH 37 38 ATOM 38 C LIG 1 7.883 0.819 -1.236 0.00 0.00 +0.012 C ATOM 39 C LIG 1 8.525 -0.452 -0.738 0.00 0.00 +0.005 C ATOM 40 C LIG 1 9.113 0.880 -0.363 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9