REMARK Name = BDB063555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.821 1.241 -1.577 0.00 0.00 +0.265 C ATOM 2 C LIG 1 0.722 1.164 -1.407 0.00 0.00 +0.265 C ATOM 3 C LIG 1 1.239 -0.059 -0.609 0.00 0.00 +0.265 C ATOM 4 C LIG 1 0.099 -0.987 -0.126 0.00 0.00 +0.265 C ATOM 5 C LIG 1 -1.016 -0.185 0.582 0.00 0.00 +0.265 C ATOM 6 C LIG 1 -1.500 1.086 -0.198 0.00 0.00 +0.265 C ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -0.340 -1.747 -1.269 0.00 0.00 -0.450 OA BRANCH 7 8 ATOM 8 C LIG 1 0.224 -2.982 -1.386 0.00 0.00 +0.340 C ATOM 9 O LIG 1 0.301 -3.806 -0.485 0.00 0.00 -0.245 OA BRANCH 8 10 ATOM 10 C LIG 1 0.930 -3.154 -2.684 0.00 0.00 +0.066 A ATOM 11 C LIG 1 1.007 -2.121 -3.626 0.00 0.00 +0.064 A ATOM 12 C LIG 1 1.879 -2.235 -4.708 0.00 0.00 +0.163 A ATOM 13 C LIG 1 2.610 -3.401 -4.914 0.00 0.00 +0.097 A ATOM 14 C LIG 1 2.532 -4.434 -3.982 0.00 0.00 +0.163 A ATOM 15 C LIG 1 1.688 -4.322 -2.877 0.00 0.00 +0.064 A BRANCH 12 16 ATOM 16 O LIG 1 2.042 -1.135 -5.513 0.00 0.00 -0.325 OA BRANCH 16 17 ATOM 17 S LIG 1 3.456 -0.323 -5.370 0.00 0.00 +0.251 S ATOM 18 O LIG 1 4.355 -0.816 -6.387 0.00 0.00 -0.108 OA ATOM 19 O LIG 1 3.827 -0.250 -3.972 0.00 0.00 -0.108 OA BRANCH 17 20 ATOM 20 O LIG 1 3.054 1.172 -5.825 0.00 0.00 -0.222 OA ATOM 21 H LIG 1 2.892 1.177 -6.791 0.00 0.00 +0.248 HD ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 12 16 BRANCH 14 22 ATOM 22 O LIG 1 3.302 -5.533 -4.243 0.00 0.00 -0.325 OA BRANCH 22 23 ATOM 23 S LIG 1 4.078 -6.353 -3.061 0.00 0.00 +0.251 S ATOM 24 O LIG 1 5.368 -6.786 -3.552 0.00 0.00 -0.108 OA ATOM 25 O LIG 1 3.159 -7.287 -2.445 0.00 0.00 -0.108 OA BRANCH 23 26 ATOM 26 O LIG 1 4.392 -5.253 -1.921 0.00 0.00 -0.222 OA ATOM 27 H LIG 1 4.481 -5.735 -1.075 0.00 0.00 +0.248 HD ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 28 ATOM 28 O LIG 1 -1.336 0.255 -2.488 0.00 0.00 -0.450 OA BRANCH 28 30 ATOM 29 O LIG 1 -3.031 1.663 -3.183 0.00 0.00 -0.245 OA ATOM 30 C LIG 1 -2.525 0.551 -3.067 0.00 0.00 +0.340 C BRANCH 30 31 ATOM 31 C LIG 1 -3.271 -0.717 -3.215 0.00 0.00 +0.066 A ATOM 32 C LIG 1 -2.716 -1.864 -3.796 0.00 0.00 +0.064 A ATOM 33 C LIG 1 -3.353 -3.097 -3.618 0.00 0.00 +0.163 A ATOM 34 C LIG 1 -4.569 -3.171 -2.930 0.00 0.00 +0.097 A ATOM 35 C LIG 1 -5.121 -2.018 -2.376 0.00 0.00 +0.163 A ATOM 36 C LIG 1 -4.505 -0.782 -2.559 0.00 0.00 +0.064 A BRANCH 33 37 ATOM 37 O LIG 1 -2.715 -4.202 -4.115 0.00 0.00 -0.325 OA BRANCH 37 38 ATOM 38 S LIG 1 -2.395 -5.484 -3.147 0.00 0.00 +0.251 S ATOM 39 O LIG 1 -1.047 -5.912 -3.430 0.00 0.00 -0.108 OA ATOM 40 O LIG 1 -3.508 -6.402 -3.187 0.00 0.00 -0.108 OA BRANCH 38 41 ATOM 41 O LIG 1 -2.322 -4.877 -1.658 0.00 0.00 -0.222 OA ATOM 42 H LIG 1 -1.596 -5.321 -1.161 0.00 0.00 +0.248 HD ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 33 37 BRANCH 35 43 ATOM 43 O LIG 1 -6.234 -2.154 -1.583 0.00 0.00 -0.325 OA BRANCH 43 44 ATOM 44 S LIG 1 -6.102 -1.655 -0.028 0.00 0.00 +0.251 S ATOM 45 O LIG 1 -6.438 -0.246 0.040 0.00 0.00 -0.108 OA ATOM 46 O LIG 1 -4.846 -2.145 0.503 0.00 0.00 -0.108 OA BRANCH 44 47 ATOM 47 O LIG 1 -7.291 -2.427 0.728 0.00 0.00 -0.222 OA ATOM 48 H LIG 1 -7.911 -1.765 1.110 0.00 0.00 +0.248 HD ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 28 BRANCH 2 49 ATOM 49 O LIG 1 1.415 1.159 -2.684 0.00 0.00 -0.450 OA BRANCH 49 50 ATOM 50 C LIG 1 1.257 2.284 -3.431 0.00 0.00 +0.340 C ATOM 51 O LIG 1 0.408 2.381 -4.302 0.00 0.00 -0.245 OA BRANCH 50 52 ATOM 52 C LIG 1 2.147 3.376 -2.965 0.00 0.00 +0.066 A ATOM 53 C LIG 1 1.653 4.681 -3.065 0.00 0.00 +0.064 A ATOM 54 C LIG 1 2.366 5.712 -2.463 0.00 0.00 +0.163 A ATOM 55 C LIG 1 3.593 5.486 -1.843 0.00 0.00 +0.097 A ATOM 56 C LIG 1 4.050 4.177 -1.697 0.00 0.00 +0.163 A ATOM 57 C LIG 1 3.359 3.122 -2.300 0.00 0.00 +0.064 A BRANCH 54 58 ATOM 58 O LIG 1 1.825 6.963 -2.371 0.00 0.00 -0.325 OA BRANCH 58 59 ATOM 59 S LIG 1 0.677 7.211 -1.221 0.00 0.00 +0.251 S ATOM 60 O LIG 1 0.993 8.451 -0.542 0.00 0.00 -0.108 OA ATOM 61 O LIG 1 -0.614 6.943 -1.814 0.00 0.00 -0.108 OA BRANCH 59 62 ATOM 62 O LIG 1 0.931 6.048 -0.121 0.00 0.00 -0.222 OA ATOM 63 H LIG 1 1.711 6.291 0.430 0.00 0.00 +0.248 HD ENDBRANCH 59 62 ENDBRANCH 58 59 ENDBRANCH 54 58 BRANCH 56 64 ATOM 64 O LIG 1 5.133 3.848 -0.919 0.00 0.00 -0.325 OA BRANCH 64 65 ATOM 65 S LIG 1 5.311 4.534 0.567 0.00 0.00 +0.251 S ATOM 66 O LIG 1 4.057 5.147 0.971 0.00 0.00 -0.108 OA ATOM 67 O LIG 1 6.544 5.291 0.571 0.00 0.00 -0.108 OA BRANCH 65 68 ATOM 68 O LIG 1 5.518 3.259 1.529 0.00 0.00 -0.222 OA ATOM 69 H LIG 1 4.817 2.598 1.319 0.00 0.00 +0.248 HD ENDBRANCH 65 68 ENDBRANCH 64 65 ENDBRANCH 56 64 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 2 49 BRANCH 6 70 ATOM 70 O LIG 1 -1.189 2.287 0.561 0.00 0.00 -0.450 OA BRANCH 70 71 ATOM 71 C LIG 1 -2.182 3.095 1.037 0.00 0.00 +0.340 C ATOM 72 O LIG 1 -2.133 3.623 2.138 0.00 0.00 -0.245 OA BRANCH 71 73 ATOM 73 C LIG 1 -3.193 3.473 0.042 0.00 0.00 +0.066 A ATOM 74 C LIG 1 -4.533 3.089 0.200 0.00 0.00 +0.064 A ATOM 75 C LIG 1 -5.471 3.496 -0.752 0.00 0.00 +0.163 A ATOM 76 C LIG 1 -5.077 4.336 -1.804 0.00 0.00 +0.097 A ATOM 77 C LIG 1 -3.730 4.687 -1.961 0.00 0.00 +0.163 A ATOM 78 C LIG 1 -2.785 4.285 -1.024 0.00 0.00 +0.064 A BRANCH 77 79 ATOM 79 O LIG 1 -3.288 5.485 -2.989 0.00 0.00 -0.325 OA BRANCH 79 80 ATOM 80 S LIG 1 -3.515 5.042 -4.549 0.00 0.00 +0.251 S ATOM 81 O LIG 1 -2.906 6.046 -5.389 0.00 0.00 -0.108 OA ATOM 82 O LIG 1 -4.891 4.612 -4.740 0.00 0.00 -0.108 OA BRANCH 80 83 ATOM 83 O LIG 1 -2.623 3.703 -4.701 0.00 0.00 -0.222 OA ATOM 84 H LIG 1 -3.003 2.993 -4.119 0.00 0.00 +0.248 HD ENDBRANCH 80 83 ENDBRANCH 79 80 ENDBRANCH 77 79 BRANCH 75 85 ATOM 85 O LIG 1 -6.767 3.097 -0.558 0.00 0.00 -0.325 OA BRANCH 85 86 ATOM 86 S LIG 1 -7.752 2.685 -1.794 0.00 0.00 +0.251 S ATOM 87 O LIG 1 -8.645 1.646 -1.335 0.00 0.00 -0.108 OA ATOM 88 O LIG 1 -8.247 3.890 -2.422 0.00 0.00 -0.108 OA BRANCH 86 89 ATOM 89 O LIG 1 -6.776 2.014 -2.895 0.00 0.00 -0.222 OA ATOM 90 H LIG 1 -6.651 2.695 -3.597 0.00 0.00 +0.248 HD ENDBRANCH 86 89 ENDBRANCH 85 86 ENDBRANCH 75 85 ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 6 70 BRANCH 3 91 ATOM 91 O LIG 1 1.940 0.430 0.559 0.00 0.00 -0.450 OA BRANCH 91 92 ATOM 92 C LIG 1 3.294 0.390 0.660 0.00 0.00 +0.340 C ATOM 93 O LIG 1 3.915 1.433 0.854 0.00 0.00 -0.245 OA BRANCH 92 94 ATOM 94 C LIG 1 3.792 -0.905 1.211 0.00 0.00 +0.066 A ATOM 95 C LIG 1 4.630 -0.838 2.338 0.00 0.00 +0.064 A ATOM 96 C LIG 1 4.952 -1.991 3.061 0.00 0.00 +0.163 A ATOM 97 C LIG 1 4.468 -3.224 2.632 0.00 0.00 +0.097 A ATOM 98 C LIG 1 3.654 -3.295 1.502 0.00 0.00 +0.163 A ATOM 99 C LIG 1 3.361 -2.149 0.757 0.00 0.00 +0.064 A BRANCH 98 100 ATOM 100 O LIG 1 3.068 -4.470 1.115 0.00 0.00 -0.325 OA BRANCH 100 101 ATOM 101 S LIG 1 1.965 -5.124 2.134 0.00 0.00 +0.251 S ATOM 102 O LIG 1 1.020 -4.101 2.529 0.00 0.00 -0.108 OA ATOM 103 O LIG 1 2.659 -5.947 3.103 0.00 0.00 -0.108 OA BRANCH 101 104 ATOM 104 O LIG 1 1.169 -6.164 1.196 0.00 0.00 -0.222 OA ATOM 105 H LIG 1 0.825 -6.883 1.767 0.00 0.00 +0.248 HD ENDBRANCH 101 104 ENDBRANCH 100 101 ENDBRANCH 98 100 BRANCH 96 106 ATOM 106 O LIG 1 5.726 -1.782 4.181 0.00 0.00 -0.325 OA BRANCH 106 107 ATOM 107 S LIG 1 5.708 -2.759 5.486 0.00 0.00 +0.251 S ATOM 108 O LIG 1 6.230 -4.056 5.098 0.00 0.00 -0.108 OA ATOM 109 O LIG 1 6.271 -2.011 6.592 0.00 0.00 -0.108 OA BRANCH 107 110 ATOM 110 O LIG 1 4.132 -2.921 5.812 0.00 0.00 -0.222 OA ATOM 111 H LIG 1 3.756 -2.021 5.948 0.00 0.00 +0.248 HD ENDBRANCH 107 110 ENDBRANCH 106 107 ENDBRANCH 96 106 ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 3 91 BRANCH 5 112 ATOM 112 O LIG 1 -0.455 0.208 1.869 0.00 0.00 -0.450 OA BRANCH 112 113 ATOM 113 C LIG 1 -1.295 0.545 2.877 0.00 0.00 +0.340 C ATOM 114 O LIG 1 -2.507 0.451 2.824 0.00 0.00 -0.245 OA BRANCH 113 115 ATOM 115 C LIG 1 -0.507 1.116 4.012 0.00 0.00 +0.066 A ATOM 116 C LIG 1 -1.187 1.632 5.124 0.00 0.00 +0.064 A ATOM 117 C LIG 1 -0.461 2.159 6.196 0.00 0.00 +0.163 A ATOM 118 C LIG 1 0.935 2.218 6.151 0.00 0.00 +0.097 A ATOM 119 C LIG 1 1.612 1.713 5.043 0.00 0.00 +0.163 A ATOM 120 C LIG 1 0.896 1.174 3.973 0.00 0.00 +0.064 A BRANCH 119 121 ATOM 121 O LIG 1 2.978 1.780 4.927 0.00 0.00 -0.325 OA BRANCH 121 122 ATOM 122 S LIG 1 3.910 1.022 6.023 0.00 0.00 +0.251 S ATOM 123 O LIG 1 3.536 -0.384 6.071 0.00 0.00 -0.108 OA ATOM 124 O LIG 1 4.015 1.831 7.218 0.00 0.00 -0.108 OA BRANCH 122 125 ATOM 125 O LIG 1 5.365 1.077 5.338 0.00 0.00 -0.222 OA ATOM 126 H LIG 1 5.973 1.530 5.960 0.00 0.00 +0.248 HD ENDBRANCH 122 125 ENDBRANCH 121 122 ENDBRANCH 119 121 BRANCH 117 127 ATOM 127 O LIG 1 -1.056 2.723 7.293 0.00 0.00 -0.325 OA BRANCH 127 128 ATOM 128 S LIG 1 -2.040 1.827 8.242 0.00 0.00 +0.251 S ATOM 129 O LIG 1 -3.300 1.612 7.563 0.00 0.00 -0.108 OA ATOM 130 O LIG 1 -1.970 2.362 9.588 0.00 0.00 -0.108 OA BRANCH 128 131 ATOM 131 O LIG 1 -1.291 0.394 8.347 0.00 0.00 -0.222 OA ATOM 132 H LIG 1 -0.909 0.333 9.248 0.00 0.00 +0.248 HD ENDBRANCH 128 131 ENDBRANCH 127 128 ENDBRANCH 117 127 ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 5 112 TORSDOF 54