REMARK Name = BDB061464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.906 -2.026 0.547 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.415 -1.468 1.906 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.264 -2.204 2.886 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.174 -0.133 2.071 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.784 0.082 2.981 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.475 0.986 1.176 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.271 1.479 0.338 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.240 1.282 -0.875 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.313 2.190 1.027 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.365 2.179 2.040 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.534 3.332 0.474 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.751 4.465 1.507 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.794 4.531 2.172 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.850 5.474 1.659 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.165 6.095 2.404 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.373 5.390 1.601 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.030 5.185 3.085 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.580 5.799 3.974 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.012 4.283 3.419 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.083 3.731 2.579 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.096 3.182 3.594 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.228 2.809 4.788 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.619 2.599 1.646 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.539 2.023 1.797 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.452 2.180 0.642 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.033 1.418 0.117 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.477 2.978 -0.048 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.285 2.833 -1.568 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.963 3.822 -2.236 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.423 1.642 -2.210 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.424 1.777 -3.220 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.931 0.330 -1.755 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.465 0.258 -1.983 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.058 1.106 -2.655 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.221 -0.736 -1.436 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.210 -0.590 -1.612 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.846 -1.924 -0.659 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.359 -1.574 0.766 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.646 -0.512 1.317 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.603 -2.483 1.450 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.231 -2.094 2.311 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.862 -3.609 0.890 0.00 0.00 +0.200 C ATOM 43 C LIG 1 2.551 -3.109 0.273 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.018 -2.054 0.634 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 1.944 -3.829 -0.711 0.00 0.00 -0.305 N ATOM 46 H LIG 1 1.053 -3.441 -0.999 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.440 -5.009 -1.412 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.231 -6.260 -0.563 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.796 -6.373 0.529 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.399 -7.255 -0.965 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.254 -7.931 -0.222 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.495 -7.349 -2.118 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.539 -6.213 -2.200 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.266 -6.794 -2.475 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.606 -7.675 -0.904 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.123 -6.886 0.296 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.011 -7.104 0.784 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.882 -5.883 0.811 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.412 -5.337 1.527 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.295 -5.554 0.568 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.399 -4.004 0.460 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.420 -3.292 0.250 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.232 3.951 4.816 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.677 -3.480 0.527 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.379 -4.014 1.018 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.275 -7.493 -3.443 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.462 -7.208 -3.578 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.548 -7.934 -4.512 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.021 -8.010 -5.402 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.455 -8.071 -4.487 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.015 -2.926 -0.605 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.214 -2.438 0.218 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.394 -3.405 0.112 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.530 -2.891 0.861 0.00 0.00 -0.356 N ATOM 75 H LIG 1 11.068 -3.623 1.311 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.318 -1.909 0.362 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.120 -1.294 -0.742 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 11.863 -0.608 -0.889 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 12.342 -1.643 1.198 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.803 -0.759 1.025 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 12.068 -1.718 2.171 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -5.175 -6.162 1.684 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.161 -7.676 1.709 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.014 -8.405 0.866 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -5.979 -9.802 0.868 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -5.098 -10.469 1.710 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -4.247 -9.765 2.553 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -4.279 -8.368 2.550 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -5.101 -11.834 1.684 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -4.514 -12.161 2.383 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 4.900 2.698 0.434 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.955 3.550 -0.283 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 7.370 3.125 0.121 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.470 3.877 -0.630 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 8.493 3.581 -2.058 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 7.631 3.905 -2.498 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.473 2.568 -2.197 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 3.165 -0.764 -2.488 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 3.658 -0.954 -3.891 0.00 0.00 +0.307 C ATOM 100 O LIG 1 3.646 -0.116 -4.775 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 4.124 -2.199 -4.111 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 4.435 -2.179 -5.042 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.151 6.718 1.035 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 1.607 6.668 0.566 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 1.962 7.803 -0.400 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 1.754 9.087 0.228 0.00 0.00 -0.356 N ATOM 107 H LIG 1 2.295 9.243 1.073 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 1.517 10.264 -0.378 0.00 0.00 +0.188 C ATOM 109 N LIG 1 1.806 11.370 0.210 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 1.501 12.115 -0.426 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.913 10.234 -1.579 0.00 0.00 -0.370 N ATOM 112 H LIG 1 0.141 9.577 -1.538 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 1.537 9.822 -2.269 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -2.992 3.785 -0.930 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -2.485 5.099 -1.477 0.00 0.00 -0.042 A ATOM 116 C LIG 1 -1.340 5.161 -2.282 0.00 0.00 +0.042 A ATOM 117 C LIG 1 -0.962 6.376 -2.848 0.00 0.00 +0.124 A ATOM 118 F LIG 1 0.125 6.431 -3.633 0.00 0.00 -0.205 F ATOM 119 C LIG 1 -1.693 7.539 -2.626 0.00 0.00 +0.038 A ATOM 120 C LIG 1 -2.818 7.492 -1.808 0.00 0.00 +0.003 A ATOM 121 C LIG 1 -3.213 6.280 -1.241 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 122 ATOM 122 C LIG 1 -6.090 2.151 1.979 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -7.572 1.931 2.328 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -8.512 2.723 1.416 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -8.354 2.303 0.029 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -8.611 1.335 -0.120 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -8.828 3.083 -0.971 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -9.379 4.228 -0.817 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -9.669 4.609 -1.721 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -8.621 2.511 -2.174 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -8.702 3.156 -2.948 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -7.714 2.056 -2.214 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -7.418 -1.780 0.372 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -9.520 -2.082 -0.975 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -7.997 -2.256 -0.977 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -7.396 -1.505 -2.165 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 34