REMARK Name = BDB013287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.645 -0.500 0.268 0.00 0.00 -0.455 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.691 -0.604 -0.059 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.106 -1.163 -1.286 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.497 -1.220 -1.584 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.861 -1.801 -2.830 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.916 -2.293 -3.735 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.569 -2.219 -3.432 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.433 -0.687 -0.632 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.965 -0.121 0.560 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.171 -1.658 -2.222 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -1.605 -0.064 0.840 0.00 0.00 +0.049 A BRANCH 8 12 ATOM 12 N LIG 1 -4.825 -0.759 -0.906 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.087 -1.155 -1.792 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 -5.876 -0.169 -0.217 0.00 0.00 +0.308 C ATOM 15 N LIG 1 -7.083 -0.595 -0.748 0.00 0.00 -0.266 N ATOM 16 H LIG 1 -7.066 -1.419 -1.333 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 -5.764 0.605 0.721 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 -8.380 -0.119 -0.454 0.00 0.00 +0.079 A ATOM 19 C LIG 1 -9.465 -0.854 -0.955 0.00 0.00 +0.163 A ATOM 20 C LIG 1 -10.774 -0.371 -0.840 0.00 0.00 +0.091 A ATOM 21 C LIG 1 -11.008 0.793 -0.108 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -9.949 1.528 0.465 0.00 0.00 -0.038 A ATOM 23 C LIG 1 -8.635 1.060 0.256 0.00 0.00 +0.031 A BRANCH 22 24 ATOM 24 C LIG 1 -10.252 2.819 1.254 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -11.284 2.533 2.368 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.013 3.439 1.941 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -10.826 3.877 0.288 0.00 0.00 +0.015 C ENDBRANCH 22 24 BRANCH 19 28 ATOM 28 O LIG 1 -9.240 -2.046 -1.614 0.00 0.00 -0.491 OA ATOM 29 C LIG 1 -9.239 -3.123 -0.668 0.00 0.00 +0.277 C ENDBRANCH 19 28 BRANCH 20 30 ATOM 30 N LIG 1 -11.849 -1.136 -1.411 0.00 0.00 -0.217 N ATOM 31 H LIG 1 -11.519 -1.994 -1.864 0.00 0.00 +0.173 HD BRANCH 30 32 ATOM 32 S LIG 1 -12.913 -0.372 -2.480 0.00 0.00 +0.040 S ATOM 33 O LIG 1 -12.465 0.967 -2.782 0.00 0.00 -0.155 OA ATOM 34 O LIG 1 -13.166 -1.340 -3.527 0.00 0.00 -0.155 OA ATOM 35 C LIG 1 -14.383 -0.276 -1.484 0.00 0.00 +0.218 C ENDBRANCH 30 32 ENDBRANCH 20 30 ENDBRANCH 15 18 ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 40 ATOM 36 C LIG 1 3.338 -2.687 1.324 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.699 -3.708 1.935 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 1.351 -3.653 2.020 0.00 0.00 +0.116 A ATOM 39 C LIG 1 0.584 -2.627 1.502 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.248 -1.596 0.851 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.640 -1.625 0.766 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.724 -2.820 1.237 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.985 -3.705 1.661 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 8.109 -1.450 0.542 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.945 -0.090 0.870 0.00 0.00 +0.078 A ATOM 46 C LIG 1 6.702 0.344 1.359 0.00 0.00 +0.018 A ATOM 47 C LIG 1 5.631 -0.543 1.505 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.771 -1.888 1.170 0.00 0.00 +0.036 A ATOM 49 C LIG 1 7.019 -2.325 0.691 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 9.012 0.960 0.744 0.00 0.00 +0.248 C ATOM 51 N LIG 1 10.209 0.586 0.174 0.00 0.00 -0.309 N ATOM 52 H LIG 1 10.217 -0.319 -0.288 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.799 2.108 1.123 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 11.224 1.570 -0.184 0.00 0.00 +0.138 C BRANCH 54 55 ATOM 55 C LIG 1 12.558 0.873 -0.467 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 O LIG 1 13.065 0.269 0.740 0.00 0.00 -0.388 OA ATOM 57 H LIG 1 12.278 -0.005 1.251 0.00 0.00 +0.210 HD ENDBRANCH 55 56 BRANCH 55 58 ATOM 58 C LIG 1 13.661 1.774 -1.060 0.00 0.00 +0.175 C BRANCH 58 59 ATOM 59 O LIG 1 14.825 0.953 -1.245 0.00 0.00 -0.387 OA ATOM 60 H LIG 1 14.891 0.416 -0.427 0.00 0.00 +0.210 HD ENDBRANCH 58 59 BRANCH 58 61 ATOM 61 C LIG 1 14.015 2.998 -0.194 0.00 0.00 +0.171 C BRANCH 61 62 ATOM 62 O LIG 1 12.960 3.975 -0.234 0.00 0.00 -0.387 OA ATOM 63 H LIG 1 12.962 4.397 -1.115 0.00 0.00 +0.210 HD ENDBRANCH 61 62 BRANCH 61 64 ATOM 64 C LIG 1 15.311 3.689 -0.645 0.00 0.00 +0.189 C BRANCH 64 65 ATOM 65 O LIG 1 15.536 4.861 0.143 0.00 0.00 -0.392 OA ATOM 66 H LIG 1 14.662 5.156 0.466 0.00 0.00 +0.210 HD ENDBRANCH 64 65 ENDBRANCH 61 64 ENDBRANCH 58 61 ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 68 ATOM 67 C LIG 1 9.620 -3.248 0.103 0.00 0.00 +0.277 C ATOM 68 O LIG 1 9.325 -1.854 0.047 0.00 0.00 -0.494 OA ENDBRANCH 44 68 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 1 40 TORSDOF 21