REMARK Name = BDB061511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.115 1.470 -0.542 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.616 0.731 0.718 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.148 1.394 1.620 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.649 -0.614 0.869 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.234 -0.868 1.655 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.950 -1.723 0.206 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -6.661 -2.152 -1.099 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -7.853 -1.909 -1.307 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.974 -2.873 -2.035 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.500 -2.978 -2.898 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.521 -3.135 -2.117 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -3.859 -1.803 -2.479 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.520 -0.913 -3.032 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.592 -1.493 -2.147 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.391 -0.529 -2.423 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.423 -2.144 -1.528 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.580 -2.924 -2.569 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.038 -3.194 -3.682 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.638 -3.454 -2.117 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.836 -2.607 -1.919 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.519 -2.656 -3.280 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.288 -4.096 -3.733 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.828 -1.193 -1.323 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.014 -0.341 -1.675 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.704 -0.818 -0.344 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.501 0.154 -0.134 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.135 -1.128 -0.141 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.984 -0.374 -1.194 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.530 -0.102 -2.308 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.277 -0.035 -0.911 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.697 0.512 -1.667 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.960 -0.068 0.379 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.651 1.135 1.298 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.488 0.915 2.508 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.574 2.437 0.934 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.369 2.986 1.766 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.080 3.259 -0.175 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.436 2.888 -1.519 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.010 2.141 -2.312 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.152 3.276 -1.783 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.827 2.993 -2.702 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.324 4.207 -1.029 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.743 5.660 -1.278 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.866 5.956 -1.693 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.870 6.654 -0.969 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.215 7.591 -1.174 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.588 6.587 -0.276 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.947 7.975 -0.335 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.381 8.848 -1.094 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.847 8.291 0.398 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.619 9.271 0.274 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.243 7.656 1.577 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.095 6.168 1.431 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.635 5.740 2.344 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.520 3.921 2.401 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -0.980 3.317 1.121 0.00 0.00 +0.223 C ATOM 57 O LIG 1 0.238 3.250 0.920 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -1.819 2.863 0.161 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -1.335 2.442 -0.634 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.295 2.831 0.046 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.571 1.618 -0.874 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.631 1.087 -1.476 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.111 -4.601 -2.894 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.803 1.071 -1.042 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.797 0.354 -1.771 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.133 7.885 2.811 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.360 7.866 2.771 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.482 8.056 3.998 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.045 8.171 4.831 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.517 7.939 4.109 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -3.846 4.168 -0.486 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -3.556 4.462 -1.940 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -4.557 4.295 -2.909 0.00 0.00 +0.007 A ATOM 74 C LIG 1 -4.296 4.544 -4.258 0.00 0.00 +0.045 A ATOM 75 C LIG 1 -3.031 4.973 -4.640 0.00 0.00 +0.117 A ATOM 76 C LIG 1 -2.031 5.163 -3.696 0.00 0.00 +0.045 A ATOM 77 C LIG 1 -2.290 4.906 -2.349 0.00 0.00 +0.007 A BRANCH 75 78 ATOM 78 O LIG 1 -2.730 5.224 -5.946 0.00 0.00 -0.507 OA ATOM 79 H LIG 1 -3.490 4.958 -6.491 0.00 0.00 +0.292 HD ENDBRANCH 75 78 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 80 ATOM 80 C LIG 1 8.611 3.329 -0.294 0.00 0.00 +0.033 C BRANCH 80 81 ATOM 81 C LIG 1 9.314 3.556 1.046 0.00 0.00 +0.023 C BRANCH 81 82 ATOM 82 C LIG 1 10.830 3.644 0.868 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 11.492 3.684 2.158 0.00 0.00 -0.356 N ATOM 84 H LIG 1 11.398 2.815 2.672 0.00 0.00 +0.162 HD BRANCH 83 85 ATOM 85 C LIG 1 11.513 4.752 2.984 0.00 0.00 +0.188 C ATOM 86 N LIG 1 11.200 5.968 2.736 0.00 0.00 -0.269 NA ATOM 87 H LIG 1 10.913 6.056 1.760 0.00 0.00 +0.190 HD BRANCH 85 88 ATOM 88 N LIG 1 11.948 4.420 4.215 0.00 0.00 -0.370 N ATOM 89 H LIG 1 12.828 3.921 4.186 0.00 0.00 +0.159 HD ATOM 90 H LIG 1 12.058 5.273 4.758 0.00 0.00 +0.159 HD ENDBRANCH 85 88 ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 37 80 BRANCH 27 91 ATOM 91 C LIG 1 4.556 -2.601 -0.048 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 3.891 -3.342 1.118 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 4.430 -4.776 1.226 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 3.697 -5.623 2.268 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 3.808 -5.058 3.605 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 4.793 -4.968 3.857 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 3.414 -5.707 4.288 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 8.455 -0.297 0.224 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 9.001 -0.902 1.484 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.711 -1.996 1.937 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 9.876 -0.093 2.110 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 10.113 -0.568 2.938 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -1.656 -2.800 -0.161 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -1.762 -4.325 -0.122 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -1.985 -4.811 1.312 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -2.443 -6.189 1.338 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -3.418 -6.291 1.059 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -1.740 -7.234 0.858 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -2.344 -8.165 0.215 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -1.671 -8.867 -0.095 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -0.418 -7.226 1.104 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -0.204 -6.852 2.021 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 0.038 -8.117 0.966 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 -4.175 -4.184 -3.184 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.998 -5.449 -3.105 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -6.108 -5.622 -3.947 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -6.888 -6.778 -3.868 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.563 -7.778 -2.955 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.456 -7.623 -2.121 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.676 -6.466 -2.198 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -5.946 -2.963 1.128 0.00 0.00 +0.032 C BRANCH 121 122 ATOM 122 C LIG 1 -5.355 -2.721 2.524 0.00 0.00 +0.004 C BRANCH 122 123 ATOM 123 C LIG 1 -5.416 -4.007 3.360 0.00 0.00 +0.021 C BRANCH 123 124 ATOM 124 C LIG 1 -5.085 -3.773 4.833 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -3.678 -3.419 5.000 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -3.060 -4.127 4.614 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -3.239 -2.989 6.208 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -3.995 -2.674 7.192 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -3.433 -2.409 8.004 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -1.893 -2.921 6.252 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -1.502 -2.579 5.383 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -1.534 -2.382 7.030 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 133 ATOM 133 C LIG 1 -7.139 1.378 -1.689 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -8.627 3.335 -1.022 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -8.571 1.844 -1.351 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -9.503 1.538 -2.529 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 35