REMARK Name = BDB013270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.863 3.038 3.316 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.279 1.944 4.104 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.349 1.128 3.642 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.723 0.033 4.468 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.084 -0.247 5.680 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.047 0.560 6.114 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.984 1.458 2.397 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.549 2.572 1.666 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.654 1.645 5.337 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.505 3.366 2.126 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.024 0.629 1.900 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.290 -0.156 2.469 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.908 0.889 0.864 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.657 -0.244 0.595 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.272 -1.129 0.899 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.016 1.951 0.267 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.790 -0.355 -0.240 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.209 -1.645 -0.593 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.392 -1.834 -1.313 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.136 -0.729 -1.728 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -8.722 0.586 -1.431 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.541 0.745 -0.674 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.574 1.782 -1.898 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.980 1.692 -1.264 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -8.988 3.159 -1.516 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.708 1.756 -3.437 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -6.469 -2.738 -0.195 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -5.495 -3.054 -1.197 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -8.900 -3.157 -1.541 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -8.161 -3.866 -1.558 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -10.051 -3.708 -0.417 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -10.171 -2.784 0.688 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -9.738 -5.106 -0.205 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -11.535 -3.635 -1.396 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 0.162 3.867 3.720 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.171 2.174 2.361 0.00 0.00 +0.126 A ATOM 37 N LIG 1 4.134 2.874 2.994 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 3.761 3.875 3.819 0.00 0.00 +0.116 A ATOM 39 C LIG 1 2.447 4.220 4.060 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.455 3.487 3.423 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.819 2.456 2.557 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.495 1.121 1.470 0.00 0.00 -0.299 N ATOM 43 H LIG 1 3.003 1.267 0.596 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.237 -0.819 -0.167 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.152 -0.965 0.895 0.00 0.00 +0.078 A ATOM 46 C LIG 1 6.846 -0.383 2.137 0.00 0.00 +0.018 A ATOM 47 C LIG 1 5.657 0.325 2.331 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.742 0.483 1.291 0.00 0.00 +0.036 A ATOM 49 C LIG 1 5.035 -0.121 0.056 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 8.456 -1.707 0.819 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.767 -2.342 -0.362 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.199 -2.108 -1.170 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 9.213 -1.732 1.787 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.088 -2.883 -0.608 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 11.093 -1.793 -1.036 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 10.711 -1.069 -2.273 0.00 0.00 -0.299 NA ATOM 57 C LIG 1 11.551 0.129 -2.471 0.00 0.00 +0.095 C ATOM 58 C LIG 1 12.832 -0.083 -3.285 0.00 0.00 +0.084 C ATOM 59 S LIG 1 12.489 -0.533 -5.023 0.00 0.00 -0.158 S ATOM 60 C LIG 1 10.831 -1.265 -4.802 0.00 0.00 +0.084 C ATOM 61 C LIG 1 10.689 -1.966 -3.445 0.00 0.00 +0.095 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 63 ATOM 62 C LIG 1 5.773 -1.031 -2.509 0.00 0.00 +0.277 C ATOM 63 O LIG 1 6.557 -1.389 -1.375 0.00 0.00 -0.494 OA ENDBRANCH 44 63 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15