REMARK Name = BDB054084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.064 -0.571 0.009 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.046 -1.426 0.806 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.495 -0.932 1.796 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.685 -2.689 0.447 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.975 -3.083 1.064 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.131 -3.540 -0.663 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -2.053 -4.540 -1.115 0.00 0.00 +0.112 C ATOM 8 S LIG 1 -1.625 -5.815 0.135 0.00 0.00 -0.091 S ATOM 9 S LIG 1 -0.220 -4.889 1.315 0.00 0.00 -0.091 S ATOM 10 C LIG 1 1.348 -5.279 0.435 0.00 0.00 +0.109 C ATOM 11 C LIG 1 2.419 -5.934 1.317 0.00 0.00 +0.148 C ATOM 12 C LIG 1 2.965 -5.021 2.436 0.00 0.00 +0.231 C ATOM 13 O LIG 1 2.664 -5.235 3.619 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 3.846 -4.005 2.235 0.00 0.00 -0.301 N ATOM 15 H LIG 1 3.978 -3.527 3.118 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 4.349 -3.264 1.055 0.00 0.00 +0.187 C ATOM 17 C LIG 1 3.288 -2.232 0.601 0.00 0.00 +0.236 C ATOM 18 O LIG 1 2.158 -2.220 1.099 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 3.563 -1.283 -0.337 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.746 -0.691 -0.530 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 4.840 -0.784 -0.840 0.00 0.00 +0.159 C ATOM 22 C LIG 1 5.125 0.751 -0.705 0.00 0.00 +0.237 C ATOM 23 O LIG 1 6.051 1.236 -1.377 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 4.524 1.554 0.238 0.00 0.00 -0.288 N ATOM 25 C LIG 1 3.622 1.228 1.354 0.00 0.00 +0.162 C ATOM 26 C LIG 1 4.001 2.280 2.404 0.00 0.00 +0.033 C ATOM 27 C LIG 1 4.268 3.518 1.558 0.00 0.00 +0.021 C ATOM 28 C LIG 1 2.131 1.248 0.894 0.00 0.00 +0.234 C ATOM 29 O LIG 1 1.751 0.607 -0.086 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 1.249 1.963 1.677 0.00 0.00 -0.302 N ATOM 31 H LIG 1 1.603 2.846 2.021 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -0.185 2.015 1.330 0.00 0.00 +0.163 C ATOM 33 C LIG 1 -0.352 2.981 0.129 0.00 0.00 +0.234 C ATOM 34 O LIG 1 0.561 3.747 -0.204 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -1.518 3.006 -0.576 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -1.452 3.542 -1.435 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.689 2.136 -0.441 0.00 0.00 +0.163 C ATOM 38 C LIG 1 -2.653 0.965 -1.446 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -1.951 0.970 -2.457 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 4.974 2.939 0.345 0.00 0.00 +0.109 C ATOM 41 N LIG 1 -3.469 -0.122 -1.252 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -3.296 -0.814 -1.969 0.00 0.00 +0.150 HD ENDROOT BRANCH 6 43 ATOM 43 C LIG 1 -4.431 -4.311 -0.346 0.00 0.00 +0.235 C ATOM 44 N LIG 1 -4.689 -4.528 0.985 0.00 0.00 -0.305 N ATOM 45 H LIG 1 -3.943 -4.353 1.653 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -5.137 -4.784 -1.236 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 -5.876 -5.229 1.453 0.00 0.00 +0.199 C BRANCH 47 48 ATOM 48 C LIG 1 -5.795 -6.758 1.405 0.00 0.00 +0.228 C ATOM 49 O LIG 1 -6.398 -7.481 2.195 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -5.134 -7.295 0.338 0.00 0.00 -0.328 N ATOM 51 H LIG 1 -5.229 -8.295 0.219 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -5.067 -6.741 -0.510 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 6 43 BRANCH 11 53 ATOM 53 N LIG 1 1.906 -7.201 1.919 0.00 0.00 -0.319 NA ATOM 54 H LIG 1 1.086 -6.950 2.480 0.00 0.00 +0.119 HD ATOM 55 H LIG 1 2.590 -7.513 2.615 0.00 0.00 +0.119 HD ENDBRANCH 11 53 BRANCH 16 56 ATOM 56 C LIG 1 4.991 -4.101 -0.072 0.00 0.00 +0.141 C ATOM 57 C LIG 1 5.983 -5.137 0.450 0.00 0.00 +0.040 C BRANCH 56 58 ATOM 58 O LIG 1 4.037 -4.756 -0.901 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 3.676 -4.102 -1.529 0.00 0.00 +0.210 HD ENDBRANCH 56 58 ENDBRANCH 16 56 BRANCH 21 60 ATOM 60 C LIG 1 4.953 -1.222 -2.325 0.00 0.00 +0.033 C BRANCH 60 61 ATOM 61 C LIG 1 6.318 -1.095 -3.018 0.00 0.00 +0.026 C BRANCH 61 62 ATOM 62 C LIG 1 7.495 -1.623 -2.204 0.00 0.00 +0.145 C BRANCH 62 63 ATOM 63 N LIG 1 8.755 -1.309 -2.874 0.00 0.00 -0.253 NA ATOM 64 C LIG 1 9.305 -0.177 -2.634 0.00 0.00 +0.188 C BRANCH 64 65 ATOM 65 N LIG 1 10.514 0.104 -3.169 0.00 0.00 -0.370 N ATOM 66 H LIG 1 10.889 -0.731 -3.607 0.00 0.00 +0.159 HD ATOM 67 H LIG 1 11.164 0.460 -2.477 0.00 0.00 +0.159 HD ENDBRANCH 64 65 BRANCH 64 68 ATOM 68 N LIG 1 8.884 0.860 -1.871 0.00 0.00 -0.370 N ATOM 69 H LIG 1 9.195 1.751 -2.246 0.00 0.00 +0.159 HD ATOM 70 H LIG 1 7.872 0.904 -1.734 0.00 0.00 +0.159 HD ENDBRANCH 64 68 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 21 60 BRANCH 37 71 ATOM 71 C LIG 1 -4.000 2.934 -0.572 0.00 0.00 +0.069 C BRANCH 71 72 ATOM 72 C LIG 1 -4.220 3.601 -1.895 0.00 0.00 -0.020 A ATOM 73 C LIG 1 -3.808 4.921 -2.271 0.00 0.00 +0.003 A ATOM 74 C LIG 1 -4.239 5.136 -3.581 0.00 0.00 +0.047 A ATOM 75 C LIG 1 -4.010 6.335 -4.268 0.00 0.00 +0.026 A ATOM 76 C LIG 1 -3.313 7.344 -3.597 0.00 0.00 +0.002 A ATOM 77 C LIG 1 -2.862 7.157 -2.292 0.00 0.00 +0.001 A ATOM 78 N LIG 1 -4.875 3.989 -3.992 0.00 0.00 -0.360 N ATOM 79 H LIG 1 -5.288 3.860 -4.902 0.00 0.00 +0.165 HD ATOM 80 C LIG 1 -3.104 5.954 -1.618 0.00 0.00 +0.010 A ATOM 81 C LIG 1 -4.884 3.064 -2.983 0.00 0.00 +0.087 A ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 32 82 ATOM 82 C LIG 1 -1.000 2.339 2.597 0.00 0.00 +0.069 C BRANCH 82 83 ATOM 83 C LIG 1 -1.742 3.643 2.679 0.00 0.00 -0.020 A ATOM 84 C LIG 1 -1.227 4.981 2.626 0.00 0.00 +0.003 A ATOM 85 C LIG 1 -2.309 5.853 2.770 0.00 0.00 +0.047 A ATOM 86 C LIG 1 -2.176 7.247 2.749 0.00 0.00 +0.026 A ATOM 87 C LIG 1 -0.896 7.776 2.572 0.00 0.00 +0.002 A ATOM 88 C LIG 1 0.206 6.940 2.434 0.00 0.00 +0.001 A ATOM 89 N LIG 1 -3.434 5.083 2.936 0.00 0.00 -0.360 N ATOM 90 H LIG 1 -4.363 5.452 3.084 0.00 0.00 +0.165 HD ATOM 91 C LIG 1 0.054 5.547 2.465 0.00 0.00 +0.010 A ATOM 92 C LIG 1 -3.105 3.757 2.899 0.00 0.00 +0.087 A ENDBRANCH 82 83 ENDBRANCH 32 82 BRANCH 1 93 ATOM 93 C LIG 1 -5.423 -1.253 -0.203 0.00 0.00 +0.034 C BRANCH 93 95 ATOM 94 C LIG 1 -6.967 0.421 0.945 0.00 0.00 +0.007 C ATOM 95 C LIG 1 -6.604 -0.272 -0.371 0.00 0.00 -0.015 C ATOM 96 C LIG 1 -7.834 -1.020 -0.897 0.00 0.00 +0.007 C ENDBRANCH 93 95 ENDBRANCH 1 93 TORSDOF 18