REMARK Name = BDB055150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.430 0.357 0.689 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -4.492 0.917 -0.421 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.457 0.450 -1.562 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.742 2.008 -0.087 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.035 2.569 0.709 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.812 2.665 -1.000 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.548 2.990 -0.181 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.582 3.118 1.048 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -0.343 3.171 -0.785 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.397 3.369 -0.120 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 0.019 3.199 -2.208 0.00 0.00 +0.168 C ATOM 12 C LIG 1 0.228 1.831 -2.901 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.146 1.680 -4.068 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.971 0.824 -2.359 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.989 0.063 -3.034 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.929 0.340 -0.969 0.00 0.00 +0.170 C ATOM 17 C LIG 1 1.516 -1.083 -0.858 0.00 0.00 +0.112 C ATOM 18 S LIG 1 0.718 -2.293 -1.971 0.00 0.00 -0.091 S ATOM 19 S LIG 1 0.737 -4.009 -0.834 0.00 0.00 -0.091 S ATOM 20 C LIG 1 -0.797 -3.912 0.200 0.00 0.00 +0.109 C ATOM 21 C LIG 1 -2.166 -3.818 -0.521 0.00 0.00 +0.148 C ATOM 22 C LIG 1 -2.545 -2.352 -0.821 0.00 0.00 +0.231 C ATOM 23 O LIG 1 -1.857 -1.397 -0.450 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -3.666 -2.058 -1.547 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -3.668 -1.055 -1.749 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -5.047 -2.496 -1.289 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -5.504 -2.090 0.133 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -5.327 -2.805 1.120 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -6.154 -0.877 0.259 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -6.873 -1.024 0.957 0.00 0.00 +0.150 HD ENDROOT BRANCH 16 31 ATOM 31 C LIG 1 1.764 1.228 -0.017 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.632 1.023 1.347 0.00 0.00 -0.288 N ATOM 33 C LIG 1 2.422 1.826 2.303 0.00 0.00 +0.162 C ATOM 34 C LIG 1 1.773 1.542 3.660 0.00 0.00 +0.033 C ATOM 35 C LIG 1 0.334 1.196 3.304 0.00 0.00 +0.021 C ATOM 36 C LIG 1 0.478 0.418 2.007 0.00 0.00 +0.109 C ATOM 37 O LIG 1 2.551 2.074 -0.453 0.00 0.00 -0.274 OA BRANCH 33 38 ATOM 38 C LIG 1 3.905 1.412 2.338 0.00 0.00 +0.234 C ATOM 39 N LIG 1 4.128 0.078 2.039 0.00 0.00 -0.302 N ATOM 40 H LIG 1 3.408 -0.334 1.457 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 4.791 2.162 2.740 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 5.484 -0.412 1.803 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 5.782 -0.158 0.311 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.092 0.138 0.023 0.00 0.00 -0.303 N ATOM 45 H LIG 1 7.738 0.355 0.776 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.917 -0.265 -0.558 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.511 0.484 -1.325 0.00 0.00 +0.225 C BRANCH 47 48 ATOM 48 C LIG 1 9.021 0.363 -1.462 0.00 0.00 +0.325 C ATOM 49 O LIG 1 9.786 0.088 -0.544 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 9.399 0.610 -2.748 0.00 0.00 -0.452 OA BRANCH 50 51 ATOM 51 C LIG 1 10.813 0.592 -2.957 0.00 0.00 +0.352 C BRANCH 51 52 ATOM 52 C LIG 1 11.511 1.814 -2.385 0.00 0.00 +0.343 C ATOM 53 O LIG 1 10.987 2.780 -1.853 0.00 0.00 -0.247 OA BRANCH 52 54 ATOM 54 O LIG 1 12.851 1.762 -2.542 0.00 0.00 -0.478 OA ATOM 55 H LIG 1 13.171 2.589 -2.122 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 56 ATOM 56 C LIG 1 5.539 -1.913 2.119 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C LIG 1 6.926 -2.576 2.013 0.00 0.00 -0.015 C ATOM 58 C LIG 1 7.935 -1.980 2.996 0.00 0.00 +0.007 C ATOM 59 C LIG 1 6.794 -4.082 2.264 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 42 56 ENDBRANCH 39 42 ENDBRANCH 33 38 ENDBRANCH 16 31 BRANCH 21 60 ATOM 60 N LIG 1 -2.178 -4.646 -1.747 0.00 0.00 -0.319 NA ATOM 61 H LIG 1 -3.038 -5.180 -1.832 0.00 0.00 +0.119 HD ATOM 62 H LIG 1 -2.119 -4.028 -2.560 0.00 0.00 +0.119 HD ENDBRANCH 21 60 BRANCH 1 63 ATOM 63 C LIG 1 -4.856 0.214 2.141 0.00 0.00 +0.015 C ATOM 64 C LIG 1 -3.427 -0.329 2.195 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 -4.844 1.309 4.465 0.00 0.00 +0.004 C ATOM 66 C LIG 1 -4.980 1.523 2.961 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 1 63 BRANCH 11 67 ATOM 67 C LIG 1 1.187 4.177 -2.414 0.00 0.00 +0.127 C BRANCH 67 68 ATOM 68 C LIG 1 2.163 3.808 -3.502 0.00 0.00 +0.213 C ATOM 69 O LIG 1 2.081 4.238 -4.645 0.00 0.00 -0.276 OA ATOM 70 N LIG 1 3.178 2.986 -3.112 0.00 0.00 -0.329 N ATOM 71 H LIG 1 3.175 2.519 -2.205 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 3.808 2.638 -3.821 0.00 0.00 +0.145 HD ENDBRANCH 67 68 ENDBRANCH 11 67 BRANCH 26 73 ATOM 73 C LIG 1 -5.336 -3.974 -1.569 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -6.813 -4.259 -1.742 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -7.431 -4.060 -2.986 0.00 0.00 +0.007 A ATOM 76 C LIG 1 -8.794 -4.313 -3.146 0.00 0.00 +0.045 A ATOM 77 C LIG 1 -9.539 -4.768 -2.064 0.00 0.00 +0.117 A ATOM 78 C LIG 1 -8.945 -4.973 -0.822 0.00 0.00 +0.045 A ATOM 79 C LIG 1 -7.581 -4.720 -0.662 0.00 0.00 +0.007 A BRANCH 77 80 ATOM 80 O LIG 1 -10.868 -5.004 -2.262 0.00 0.00 -0.507 OA ATOM 81 H LIG 1 -11.254 -5.303 -1.425 0.00 0.00 +0.292 HD ENDBRANCH 77 80 ENDBRANCH 73 74 ENDBRANCH 26 73 BRANCH 6 82 ATOM 82 C LIG 1 -3.470 3.887 -1.662 0.00 0.00 +0.041 C BRANCH 82 83 ATOM 83 C LIG 1 -3.525 5.174 -0.828 0.00 0.00 +0.098 C BRANCH 83 84 ATOM 84 C LIG 1 -4.477 5.144 0.350 0.00 0.00 +0.211 C ATOM 85 O LIG 1 -5.051 4.148 0.772 0.00 0.00 -0.276 OA ATOM 86 N LIG 1 -4.645 6.355 0.958 0.00 0.00 -0.329 N ATOM 87 H LIG 1 -5.288 6.410 1.739 0.00 0.00 +0.145 HD ATOM 88 H LIG 1 -4.224 7.208 0.619 0.00 0.00 +0.145 HD ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 6 82 TORSDOF 23