REMARK Name = BDB013279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 -2.110 1.023 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.714 -2.672 -0.225 0.00 0.00 +0.026 A ATOM 3 C LIG 1 1.991 -2.387 -0.784 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.279 -2.967 -2.050 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.368 -3.783 -2.727 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.134 -4.055 -2.163 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.900 -1.556 -0.045 0.00 0.00 +0.043 A ATOM 8 C LIG 1 2.518 -1.040 1.200 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.187 -3.506 -0.925 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.268 -1.324 1.740 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 4.168 -1.238 -0.600 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.380 -1.629 -1.502 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 5.264 -0.673 0.038 0.00 0.00 +0.308 C ATOM 14 N LIG 1 6.251 -0.387 -0.890 0.00 0.00 -0.266 N ATOM 15 H LIG 1 5.970 -0.346 -1.860 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 5.352 -0.460 1.239 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 7.574 0.048 -0.650 0.00 0.00 +0.079 A ATOM 18 C LIG 1 8.321 0.485 -1.753 0.00 0.00 +0.163 A ATOM 19 C LIG 1 9.674 0.809 -1.612 0.00 0.00 +0.091 A ATOM 20 C LIG 1 10.266 0.776 -0.349 0.00 0.00 +0.032 A ATOM 21 C LIG 1 9.533 0.391 0.792 0.00 0.00 -0.038 A ATOM 22 C LIG 1 8.185 0.018 0.610 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 10.219 0.373 2.173 0.00 0.00 -0.013 C ATOM 24 C LIG 1 10.754 1.783 2.506 0.00 0.00 +0.015 C ATOM 25 C LIG 1 9.287 -0.044 3.333 0.00 0.00 +0.015 C ATOM 26 C LIG 1 11.396 -0.626 2.153 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 7.737 0.527 -3.003 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 7.151 1.819 -3.219 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 10.445 1.169 -2.767 0.00 0.00 -0.217 N ATOM 30 H LIG 1 10.005 0.865 -3.641 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 10.904 2.789 -2.924 0.00 0.00 +0.040 S ATOM 32 O LIG 1 10.659 3.126 -4.311 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 10.351 3.580 -1.848 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 12.665 2.662 -2.701 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 -0.847 -2.372 1.611 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 -4.249 -1.103 1.665 0.00 0.00 +0.126 A ATOM 37 N LIG 1 -4.178 0.017 0.916 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 -2.980 0.368 0.400 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -1.818 -0.356 0.580 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -1.894 -1.514 1.340 0.00 0.00 +0.133 A ATOM 41 C LIG 1 -3.120 -1.888 1.890 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 -5.473 -1.540 2.225 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -5.333 -1.778 3.200 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 -8.479 -0.066 0.512 0.00 0.00 +0.134 A ATOM 45 C LIG 1 -9.467 -0.299 1.487 0.00 0.00 +0.078 A ATOM 46 C LIG 1 -9.101 -0.922 2.691 0.00 0.00 +0.018 A ATOM 47 C LIG 1 -7.780 -1.310 2.925 0.00 0.00 +0.024 A ATOM 48 C LIG 1 -6.781 -1.069 1.976 0.00 0.00 +0.036 A ATOM 49 C LIG 1 -7.158 -0.474 0.763 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 -10.915 0.069 1.342 0.00 0.00 +0.248 C ATOM 51 N LIG 1 -11.368 0.393 0.087 0.00 0.00 -0.299 N ATOM 52 H LIG 1 -10.654 0.567 -0.620 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 -11.654 0.057 2.322 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 -12.697 0.988 -0.210 0.00 0.00 +0.104 C BRANCH 54 55 ATOM 55 C LIG 1 -12.850 2.360 0.499 0.00 0.00 +0.186 C BRANCH 55 56 ATOM 56 O LIG 1 -11.890 3.306 0.009 0.00 0.00 -0.393 OA ATOM 57 H LIG 1 -11.848 4.022 0.669 0.00 0.00 +0.209 HD ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 58 ATOM 58 C LIG 1 -12.778 1.175 -1.752 0.00 0.00 +0.186 C BRANCH 58 59 ATOM 59 O LIG 1 -11.662 1.923 -2.253 0.00 0.00 -0.393 OA ATOM 60 H LIG 1 -11.520 2.656 -1.613 0.00 0.00 +0.209 HD ENDBRANCH 58 59 ENDBRANCH 54 58 BRANCH 54 61 ATOM 61 C LIG 1 -13.849 0.059 0.243 0.00 0.00 +0.186 C BRANCH 61 62 ATOM 62 O LIG 1 -13.711 -1.247 -0.318 0.00 0.00 -0.393 OA ATOM 63 H LIG 1 -12.819 -1.546 -0.054 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 54 61 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 -7.850 0.982 -1.549 0.00 0.00 +0.277 C ATOM 65 O LIG 1 -8.868 0.545 -0.654 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 19