REMARK Name = BDB056984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.866 2.856 5.328 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.667 4.143 5.155 0.00 0.00 +0.056 C BRANCH 2 3 ATOM 3 C LIG 1 -3.363 4.866 3.848 0.00 0.00 +0.162 C BRANCH 3 4 ATOM 4 O LIG 1 -3.768 4.045 2.753 0.00 0.00 -0.371 OA BRANCH 4 5 ATOM 5 C LIG 1 -3.499 4.672 1.507 0.00 0.00 +0.255 C BRANCH 5 8 ATOM 6 N LIG 1 -3.379 2.530 0.213 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.532 2.144 -0.713 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.865 3.806 0.302 0.00 0.00 +0.239 C ATOM 9 O LIG 1 -4.556 4.248 -0.619 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 -2.265 1.954 0.981 0.00 0.00 +0.164 C BRANCH 10 13 ATOM 11 C LIG 1 1.384 3.091 0.279 0.00 0.00 +0.164 C ATOM 12 N LIG 1 0.151 2.699 0.974 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -0.972 2.383 0.239 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -0.947 2.432 -0.996 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.243 2.972 2.405 0.00 0.00 +0.140 C ATOM 16 C LIG 1 1.384 3.984 2.504 0.00 0.00 +0.134 C ATOM 17 C LIG 1 2.330 3.558 1.391 0.00 0.00 +0.065 C BRANCH 11 20 ATOM 18 N LIG 1 2.855 2.198 -1.535 0.00 0.00 -0.310 N ATOM 19 H LIG 1 3.158 1.378 -2.063 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 2.023 1.918 -0.487 0.00 0.00 +0.234 C ATOM 21 O LIG 1 1.863 0.746 -0.137 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.142 3.481 -2.144 0.00 0.00 +0.139 C BRANCH 22 26 ATOM 23 C LIG 1 -0.164 5.128 -4.405 0.00 0.00 -0.010 A ATOM 24 C LIG 1 0.145 3.766 -4.501 0.00 0.00 +0.009 A ATOM 25 C LIG 1 1.220 3.231 -3.784 0.00 0.00 +0.006 A ATOM 26 C LIG 1 1.998 4.044 -2.947 0.00 0.00 -0.030 A ATOM 27 C LIG 1 1.705 5.414 -2.882 0.00 0.00 +0.006 A ATOM 28 C LIG 1 0.629 5.949 -3.596 0.00 0.00 +0.009 A BRANCH 23 31 ATOM 29 C LIG 1 -2.961 6.178 -3.202 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -2.518 6.163 -4.623 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -1.309 5.689 -5.114 0.00 0.00 +0.042 A ATOM 32 S LIG 1 -1.270 5.854 -6.822 0.00 0.00 -0.075 S ATOM 33 C LIG 1 -2.828 6.560 -6.773 0.00 0.00 +0.156 A ATOM 34 N LIG 1 -3.377 6.677 -5.584 0.00 0.00 -0.252 NA ENDBRANCH 23 31 ENDBRANCH 22 26 ENDBRANCH 18 22 ENDBRANCH 11 20 BRANCH 16 35 ATOM 35 O LIG 1 0.915 5.311 2.240 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 0.293 5.263 1.492 0.00 0.00 +0.210 HD ENDBRANCH 16 35 ENDBRANCH 10 13 BRANCH 10 37 ATOM 37 C LIG 1 -2.403 0.405 1.135 0.00 0.00 -0.011 C ATOM 38 C LIG 1 -2.291 -0.341 -0.210 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -3.776 0.069 1.761 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -1.321 -0.141 2.086 0.00 0.00 +0.013 C ENDBRANCH 10 37 ENDBRANCH 6 10 ENDBRANCH 5 8 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 O LIG 1 -1.469 3.157 5.339 0.00 0.00 -0.380 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.762 2.550 6.419 0.00 0.00 +0.160 C BRANCH 42 43 ATOM 43 C LIG 1 -0.586 1.046 6.218 0.00 0.00 +0.030 C BRANCH 43 44 ATOM 44 C LIG 1 0.124 0.423 7.421 0.00 0.00 +0.030 C BRANCH 44 45 ATOM 45 C LIG 1 0.274 -1.089 7.302 0.00 0.00 +0.160 C BRANCH 45 46 ATOM 46 O LIG 1 1.160 -1.401 6.228 0.00 0.00 -0.380 OA BRANCH 46 47 ATOM 47 C LIG 1 1.474 -2.795 6.212 0.00 0.00 +0.163 C BRANCH 47 48 ATOM 48 C LIG 1 2.404 -3.091 5.043 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 1.698 -2.991 3.693 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 O LIG 1 0.682 -3.996 3.639 0.00 0.00 -0.492 OA BRANCH 50 51 ATOM 51 C LIG 1 0.012 -4.139 2.456 0.00 0.00 +0.121 A ATOM 52 C LIG 1 -1.035 -5.062 2.482 0.00 0.00 +0.047 A ATOM 53 C LIG 1 -1.794 -5.315 1.334 0.00 0.00 +0.027 A ATOM 54 C LIG 1 -1.496 -4.671 0.130 0.00 0.00 +0.034 A ATOM 55 C LIG 1 -0.466 -3.721 0.123 0.00 0.00 +0.027 A ATOM 56 C LIG 1 0.287 -3.459 1.271 0.00 0.00 +0.047 A BRANCH 54 57 ATOM 57 N LIG 1 -2.323 -4.896 -0.993 0.00 0.00 -0.284 N ATOM 58 H LIG 1 -3.168 -4.335 -0.928 0.00 0.00 +0.155 HD BRANCH 57 59 ATOM 59 C LIG 1 -1.903 -4.733 -2.322 0.00 0.00 +0.221 A ATOM 60 N LIG 1 -0.733 -5.253 -2.717 0.00 0.00 -0.199 NA ATOM 61 C LIG 1 -0.325 -5.005 -3.973 0.00 0.00 +0.127 A ATOM 62 C LIG 1 -1.060 -4.259 -4.890 0.00 0.00 +0.014 A ATOM 63 C LIG 1 -2.256 -3.792 -4.369 0.00 0.00 +0.121 A ATOM 64 N LIG 1 -2.702 -4.011 -3.114 0.00 0.00 -0.222 NA BRANCH 62 65 ATOM 65 C LIG 1 -0.631 -3.962 -6.307 0.00 0.00 +0.024 C ATOM 66 C LIG 1 -0.366 -5.091 -7.275 0.00 0.00 +0.009 C ATOM 67 C LIG 1 -1.572 -4.225 -7.463 0.00 0.00 +0.009 C ENDBRANCH 62 65 BRANCH 61 68 ATOM 68 N LIG 1 0.933 -5.555 -4.290 0.00 0.00 -0.329 N ATOM 69 H LIG 1 1.081 -6.220 -3.527 0.00 0.00 +0.147 HD BRANCH 68 70 ATOM 70 C LIG 1 2.006 -4.549 -4.248 0.00 0.00 +0.104 C BRANCH 70 71 ATOM 71 C LIG 1 2.551 -4.391 -2.824 0.00 0.00 +0.038 C BRANCH 71 72 ATOM 72 C LIG 1 3.618 -3.302 -2.715 0.00 0.00 +0.109 C BRANCH 72 73 ATOM 73 N LIG 1 3.169 -1.931 -2.979 0.00 0.00 -0.304 N ATOM 74 C LIG 1 4.070 -0.904 -3.320 0.00 0.00 +0.218 C ATOM 75 O LIG 1 3.701 0.279 -3.365 0.00 0.00 -0.275 OA ATOM 76 C LIG 1 1.883 -1.520 -2.418 0.00 0.00 +0.132 C BRANCH 74 77 ATOM 77 C LIG 1 5.538 -1.298 -3.638 0.00 0.00 +0.075 C ATOM 78 C LIG 1 6.539 -0.140 -3.933 0.00 0.00 +0.013 C ATOM 79 C LIG 1 7.613 -0.959 -3.196 0.00 0.00 +0.001 C ATOM 80 C LIG 1 6.466 -1.647 -2.438 0.00 0.00 +0.013 C ENDBRANCH 74 77 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 61 68 ENDBRANCH 57 59 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 33