REMARK Name = BDB063727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.276 0.876 0.607 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.736 1.968 1.323 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.655 2.236 1.218 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.154 3.343 1.955 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.339 4.156 2.745 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.013 3.886 2.835 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.468 1.387 0.392 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.909 0.284 -0.294 0.00 0.00 -0.022 A ATOM 9 C LIG 1 1.542 2.806 2.134 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.469 0.070 -0.197 0.00 0.00 +0.031 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.729 -0.665 -1.151 0.00 0.00 +0.038 C BRANCH 11 12 ATOM 12 C LIG 1 -1.510 -2.163 -0.889 0.00 0.00 +0.024 C BRANCH 12 13 ATOM 13 C LIG 1 -1.799 -2.578 0.556 0.00 0.00 +0.117 C BRANCH 13 14 ATOM 14 N LIG 1 -1.631 -4.011 0.741 0.00 0.00 -0.234 N ATOM 15 C LIG 1 -0.419 -4.646 0.772 0.00 0.00 +0.254 C ATOM 16 O LIG 1 0.701 -4.181 0.652 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -0.698 -6.068 0.959 0.00 0.00 +0.049 A ATOM 18 C LIG 1 -2.070 -6.218 1.024 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -2.663 -7.455 1.191 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -1.815 -8.562 1.290 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.414 -8.408 1.223 0.00 0.00 +0.001 A ATOM 22 C LIG 1 0.162 -7.144 1.056 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -2.669 -4.892 0.885 0.00 0.00 +0.254 C ATOM 24 O LIG 1 -3.866 -4.686 0.908 0.00 0.00 -0.270 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 BRANCH 7 25 ATOM 25 N LIG 1 -2.878 1.635 0.217 0.00 0.00 -0.191 N BRANCH 25 26 ATOM 26 S LIG 1 -3.410 2.490 -1.151 0.00 0.00 +0.075 S ATOM 27 O LIG 1 -4.860 2.475 -1.149 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -2.668 2.062 -2.319 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.916 4.168 -0.821 0.00 0.00 +0.109 A ATOM 30 C LIG 1 -3.807 5.050 -0.205 0.00 0.00 +0.032 A ATOM 31 C LIG 1 -3.403 6.363 0.045 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -2.129 6.804 -0.330 0.00 0.00 +0.120 A ATOM 33 C LIG 1 -1.258 5.923 -0.975 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -1.653 4.607 -1.230 0.00 0.00 +0.032 A BRANCH 32 35 ATOM 35 O LIG 1 -1.863 8.108 -0.013 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 -0.584 8.610 -0.382 0.00 0.00 +0.277 C ENDBRANCH 32 35 ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -3.791 1.549 1.374 0.00 0.00 +0.251 C BRANCH 37 38 ATOM 38 C LIG 1 -4.905 0.557 1.124 0.00 0.00 +0.324 C ATOM 39 O LIG 1 -4.852 -0.460 0.452 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.032 0.860 1.806 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -6.658 0.155 1.534 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 7 25 BRANCH 1 42 ATOM 42 N LIG 1 2.655 0.504 0.708 0.00 0.00 -0.192 N BRANCH 42 43 ATOM 43 S LIG 1 3.790 1.284 -0.251 0.00 0.00 +0.075 S ATOM 44 O LIG 1 3.135 2.204 -1.157 0.00 0.00 -0.150 OA ATOM 45 O LIG 1 4.862 1.730 0.618 0.00 0.00 -0.150 OA BRANCH 43 49 ATOM 46 C LIG 1 5.409 -2.129 -2.835 0.00 0.00 +0.120 A ATOM 47 C LIG 1 6.139 -1.672 -1.731 0.00 0.00 +0.047 A ATOM 48 C LIG 1 5.654 -0.632 -0.935 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.420 -0.055 -1.241 0.00 0.00 +0.109 A ATOM 50 C LIG 1 3.691 -0.488 -2.352 0.00 0.00 +0.032 A ATOM 51 C LIG 1 4.185 -1.531 -3.145 0.00 0.00 +0.047 A BRANCH 46 53 ATOM 52 C LIG 1 5.306 -3.649 -4.662 0.00 0.00 +0.277 C ATOM 53 O LIG 1 6.002 -3.151 -3.524 0.00 0.00 -0.495 OA ENDBRANCH 46 53 ENDBRANCH 43 49 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 3.102 -0.359 1.818 0.00 0.00 +0.251 C BRANCH 54 55 ATOM 55 C LIG 1 2.383 -1.685 1.848 0.00 0.00 +0.324 C ATOM 56 O LIG 1 1.737 -2.126 2.789 0.00 0.00 -0.249 OA BRANCH 55 57 ATOM 57 O LIG 1 2.515 -2.376 0.696 0.00 0.00 -0.479 OA ATOM 58 H LIG 1 1.909 -3.160 0.781 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 42 54 ENDBRANCH 1 42 TORSDOF 18