REMARK Name = BDB013255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.055 -3.765 -0.435 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.408 -3.786 0.929 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.470 -2.956 1.384 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.771 -3.009 2.774 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.072 -3.831 3.663 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.045 -4.633 3.198 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.162 -2.132 0.433 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.770 -2.144 -0.913 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.719 -4.611 1.846 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.735 -2.964 -1.349 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.228 -1.301 0.873 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.497 -1.389 1.838 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.131 -0.577 0.107 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.958 0.166 0.936 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.636 0.334 1.879 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.198 -0.582 -1.114 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.128 0.874 0.584 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.671 1.743 1.539 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.899 2.372 1.308 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.564 2.186 0.094 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.021 1.364 -0.910 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.798 0.707 -0.632 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.727 1.130 -2.259 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.038 1.933 -2.428 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.085 -0.366 -2.401 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.791 1.542 -3.417 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -7.011 1.948 2.732 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.112 3.056 2.601 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.527 3.132 2.353 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -8.851 3.495 3.031 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -10.709 2.305 3.254 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -10.447 2.640 4.639 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -10.830 0.933 2.814 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -12.173 3.185 2.760 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -0.066 -4.610 -0.897 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.824 -2.371 -1.450 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.481 -3.065 -2.405 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.942 -4.225 -2.841 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.760 -4.750 -2.361 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.087 -4.033 -1.384 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.627 -2.837 -0.910 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.336 -1.149 -0.945 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.598 -0.453 -0.961 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.027 -0.765 -1.543 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.155 0.634 -1.462 0.00 0.00 +0.078 A ATOM 46 C LIG 1 6.007 1.409 -1.226 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.754 0.811 -1.071 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.607 -0.575 -1.167 0.00 0.00 +0.036 A ATOM 49 C LIG 1 5.759 -1.349 -1.370 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 8.443 1.390 -1.611 0.00 0.00 +0.248 C ATOM 51 N LIG 1 9.610 0.664 -1.579 0.00 0.00 -0.310 N ATOM 52 H LIG 1 9.528 -0.347 -1.543 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.424 2.611 -1.734 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.922 1.245 -1.804 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 11.890 1.033 -0.619 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 11.974 2.167 0.315 0.00 0.00 -0.297 NA ATOM 57 C LIG 1 13.140 2.052 1.207 0.00 0.00 +0.112 C ATOM 58 C LIG 1 13.078 3.101 2.327 0.00 0.00 +0.175 C ATOM 59 O LIG 1 11.944 2.953 3.191 0.00 0.00 -0.377 OA ATOM 60 C LIG 1 10.885 2.190 2.602 0.00 0.00 +0.175 C ATOM 61 C LIG 1 10.739 2.414 1.086 0.00 0.00 +0.112 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 63 ATOM 62 C LIG 1 7.977 -2.830 -2.263 0.00 0.00 +0.277 C ATOM 63 O LIG 1 8.162 -1.510 -1.760 0.00 0.00 -0.494 OA ENDBRANCH 44 63 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15