REMARK Name = BDB061465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.774 -2.150 0.084 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.568 -1.612 1.520 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.667 -2.349 2.509 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.319 -0.285 1.719 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.102 -0.065 2.684 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.242 0.819 0.755 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.787 1.010 0.270 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.287 0.296 -0.602 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.008 1.901 0.968 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.162 1.406 1.251 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.541 3.155 0.313 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.856 4.265 1.332 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.017 4.558 1.630 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.857 4.886 2.015 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.200 5.455 2.783 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.453 5.109 1.652 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.392 4.858 2.931 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.123 4.746 4.045 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.780 4.956 2.751 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.519 3.786 2.260 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.904 3.030 3.533 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.025 4.119 4.601 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.917 2.823 1.216 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.795 2.332 1.350 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.652 2.465 0.120 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.150 1.816 -0.478 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.796 3.171 -0.467 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.769 2.980 -1.998 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.701 3.965 -2.742 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.804 1.750 -2.584 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.941 1.850 -3.588 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.197 0.428 -2.045 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.741 0.305 -2.128 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.418 1.098 -2.791 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.410 -0.673 -1.462 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.413 -0.579 -1.570 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.921 -1.804 -0.665 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.355 -1.356 0.700 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.702 -0.308 1.248 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.473 -2.169 1.351 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.077 -1.732 2.177 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.723 -3.291 0.799 0.00 0.00 +0.200 C ATOM 43 C LIG 1 2.487 -2.790 0.039 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.067 -1.636 0.157 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 1.827 -3.633 -0.808 0.00 0.00 -0.305 N ATOM 46 H LIG 1 0.951 -3.249 -1.153 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.231 -4.955 -1.272 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.911 -6.030 -0.237 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.354 -5.948 0.913 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.134 -7.099 -0.550 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.905 -7.647 0.278 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.332 -7.401 -1.737 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.748 -6.348 -2.027 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.393 -7.051 -2.456 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.821 -7.961 -0.919 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.341 -7.246 0.330 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.305 -7.603 0.896 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.011 -6.158 0.791 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.551 -5.678 1.560 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.377 -5.713 0.490 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.369 -4.171 0.388 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.358 -3.502 0.575 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.507 5.392 3.938 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.590 -3.607 0.073 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.424 -4.161 0.221 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.193 -7.715 -2.971 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.402 -7.494 -3.058 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.537 -8.299 -4.015 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.474 -8.326 -4.080 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 1.069 -8.493 -4.854 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.047 -2.837 -0.462 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.174 -2.343 0.460 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.392 -3.265 0.413 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.402 -2.852 1.379 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.844 -3.673 1.790 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.410 -2.013 1.049 0.00 0.00 +0.188 C ATOM 77 N LIG 1 12.629 -2.359 1.256 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 13.253 -1.613 0.945 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.040 -0.823 0.544 0.00 0.00 -0.370 N ATOM 80 H LIG 1 11.772 -0.124 0.539 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.224 -0.459 1.024 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 -5.345 -6.212 1.585 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.487 -7.719 1.588 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.323 -8.355 0.659 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -6.383 -9.750 0.608 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -5.613 -10.507 1.482 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -4.793 -9.897 2.423 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -4.732 -8.503 2.475 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -5.687 -11.864 1.379 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -5.316 -12.252 2.188 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 5.130 2.783 0.176 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.327 3.562 -0.379 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 7.631 3.054 0.247 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.886 3.731 -0.306 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 9.116 3.449 -1.718 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.405 3.915 -2.283 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.974 2.453 -1.900 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 3.477 -0.658 -2.842 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 4.220 -1.044 -4.084 0.00 0.00 +0.307 C ATOM 100 O LIG 1 4.853 -2.075 -4.239 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 4.136 -0.114 -5.052 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 4.687 -0.462 -5.787 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.304 6.570 1.186 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.889 6.810 0.251 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 0.952 8.260 -0.242 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 1.452 9.132 0.809 0.00 0.00 -0.356 N ATOM 107 H LIG 1 1.075 8.915 1.728 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 1.498 10.475 0.700 0.00 0.00 +0.188 C ATOM 109 N LIG 1 1.196 11.204 1.713 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 1.254 12.188 1.452 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 1.867 10.966 -0.496 0.00 0.00 -0.370 N ATOM 112 H LIG 1 2.155 11.936 -0.495 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 2.542 10.382 -0.972 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 -3.196 3.494 -1.039 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -2.534 4.667 -1.729 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -3.083 5.955 -1.628 0.00 0.00 +0.006 A ATOM 117 C LIG 1 -2.459 7.037 -2.252 0.00 0.00 +0.038 A ATOM 118 C LIG 1 -1.292 6.831 -2.977 0.00 0.00 +0.123 A ATOM 119 F LIG 1 -0.684 7.873 -3.557 0.00 0.00 -0.205 F ATOM 120 C LIG 1 -0.736 5.563 -3.093 0.00 0.00 +0.038 A ATOM 121 C LIG 1 -1.356 4.481 -2.468 0.00 0.00 +0.006 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 122 ATOM 122 C LIG 1 -5.873 2.083 1.359 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -7.363 1.946 1.700 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -8.274 2.144 0.487 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -9.644 1.765 0.802 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -10.142 1.402 -0.003 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -10.441 2.564 1.553 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -10.079 3.653 2.120 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -10.870 4.078 2.606 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -11.691 2.065 1.637 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -12.231 2.449 2.402 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -11.692 1.053 1.697 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 -7.208 -1.818 -0.372 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -8.979 -1.904 -2.144 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -7.479 -2.050 -1.870 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -6.694 -1.079 -2.756 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 34