REMARK Name = BDB058268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.940 -3.474 -0.294 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.562 -1.069 -0.881 0.00 0.00 +0.229 C ATOM 3 N LIG 1 -1.974 -2.330 -1.222 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -2.826 -2.284 -1.780 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.259 -0.099 -1.187 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.225 -0.909 -0.160 0.00 0.00 +0.204 C BRANCH 6 7 ATOM 7 N LIG 1 0.665 0.129 -0.793 0.00 0.00 -0.171 NA BRANCH 7 8 ATOM 8 S LIG 1 1.006 -0.236 -2.428 0.00 0.00 +0.029 S ATOM 9 O LIG 1 1.379 -1.636 -2.441 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -0.066 0.259 -3.259 0.00 0.00 -0.158 OA ATOM 11 C LIG 1 2.468 0.720 -2.770 0.00 0.00 +0.215 C ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 C LIG 1 0.191 1.514 -0.506 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 1.330 2.426 0.020 0.00 0.00 +0.089 C BRANCH 13 15 ATOM 14 C LIG 1 0.510 4.612 -0.792 0.00 0.00 +0.229 C ATOM 15 N LIG 1 0.805 3.771 0.269 0.00 0.00 -0.310 N ATOM 16 H LIG 1 0.358 3.956 1.164 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 0.835 4.340 -1.944 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -0.296 5.840 -0.418 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 N LIG 1 -0.094 7.050 -1.238 0.00 0.00 -0.171 NA BRANCH 19 20 ATOM 20 S LIG 1 1.377 7.865 -1.022 0.00 0.00 +0.029 S ATOM 21 O LIG 1 1.190 9.202 -1.545 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 1.787 7.663 0.352 0.00 0.00 -0.158 OA ATOM 23 C LIG 1 2.520 7.005 -2.089 0.00 0.00 +0.215 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -0.671 7.063 -2.619 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 -2.218 7.183 -2.665 0.00 0.00 +0.093 C BRANCH 25 27 ATOM 26 C LIG 1 -2.845 4.947 -3.525 0.00 0.00 +0.229 C ATOM 27 N LIG 1 -2.868 5.876 -2.494 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -3.245 5.612 -1.593 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -2.382 5.241 -4.625 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -3.413 3.570 -3.183 0.00 0.00 +0.205 C BRANCH 30 31 ATOM 31 N LIG 1 -4.710 3.354 -3.862 0.00 0.00 -0.166 NA BRANCH 31 32 ATOM 32 S LIG 1 -4.666 2.571 -5.374 0.00 0.00 +0.061 S ATOM 33 O LIG 1 -5.999 2.647 -5.943 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 -3.516 3.019 -6.124 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.380 0.853 -4.966 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -5.465 -0.026 -4.881 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -5.239 -1.384 -4.644 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -3.932 -1.855 -4.518 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -3.654 -3.528 -4.237 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -2.852 -0.983 -4.616 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -3.072 0.373 -4.860 0.00 0.00 +0.030 A ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -5.845 2.995 -2.964 0.00 0.00 +0.132 C BRANCH 42 43 ATOM 43 C LIG 1 -6.618 4.238 -2.454 0.00 0.00 +0.089 C BRANCH 43 46 ATOM 44 C LIG 1 -5.154 5.548 0.792 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -5.705 4.537 -0.177 0.00 0.00 +0.210 C ATOM 46 N LIG 1 -5.872 5.019 -1.457 0.00 0.00 -0.311 N ATOM 47 H LIG 1 -5.777 6.023 -1.610 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -5.973 3.387 0.154 0.00 0.00 -0.276 OA ENDBRANCH 43 46 BRANCH 43 49 ATOM 49 C LIG 1 -7.138 5.139 -3.599 0.00 0.00 +0.026 C BRANCH 49 50 ATOM 50 C LIG 1 -8.668 5.107 -3.768 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -9.108 6.155 -4.797 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -9.184 3.730 -4.195 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 43 49 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 53 ATOM 53 C LIG 1 -2.742 8.252 -1.684 0.00 0.00 +0.058 C BRANCH 53 54 ATOM 54 C LIG 1 -4.226 8.569 -1.730 0.00 0.00 -0.046 A ATOM 55 C LIG 1 -4.967 8.551 -2.920 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -6.312 8.929 -2.927 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -6.932 9.326 -1.746 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -6.207 9.364 -0.557 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -4.863 8.996 -0.552 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 25 53 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 15 BRANCH 13 60 ATOM 60 C LIG 1 2.004 1.852 1.282 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 3.198 2.670 1.779 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 4.269 2.897 0.746 0.00 0.00 +0.305 C ATOM 63 O LIG 1 4.855 3.951 0.549 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 4.587 1.798 0.042 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 5.367 2.088 -0.481 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 13 60 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 66 ATOM 66 C LIG 1 -3.207 -3.508 0.591 0.00 0.00 +0.060 C BRANCH 66 67 ATOM 67 C LIG 1 -4.492 -3.688 -0.160 0.00 0.00 -0.021 A ATOM 68 C LIG 1 -5.401 -2.656 -0.567 0.00 0.00 +0.003 A ATOM 69 C LIG 1 -6.465 -3.269 -1.229 0.00 0.00 +0.047 A ATOM 70 C LIG 1 -7.548 -2.553 -1.758 0.00 0.00 +0.026 A ATOM 71 C LIG 1 -7.545 -1.164 -1.605 0.00 0.00 +0.002 A ATOM 72 C LIG 1 -6.497 -0.521 -0.951 0.00 0.00 +0.001 A ATOM 73 N LIG 1 -6.221 -4.619 -1.222 0.00 0.00 -0.360 N ATOM 74 H LIG 1 -6.832 -5.316 -1.629 0.00 0.00 +0.165 HD ATOM 75 C LIG 1 -5.421 -1.253 -0.436 0.00 0.00 +0.010 A ATOM 76 C LIG 1 -5.047 -4.885 -0.570 0.00 0.00 +0.087 A ENDBRANCH 66 67 ENDBRANCH 1 66 BRANCH 1 77 ATOM 77 C LIG 1 -1.698 -4.816 -1.024 0.00 0.00 +0.132 C BRANCH 77 78 ATOM 78 N LIG 1 -0.214 -5.065 -1.145 0.00 0.00 -0.171 NA BRANCH 78 79 ATOM 79 S LIG 1 0.370 -6.403 -0.254 0.00 0.00 +0.029 S ATOM 80 O LIG 1 1.810 -6.371 -0.277 0.00 0.00 -0.158 OA ATOM 81 O LIG 1 -0.372 -7.574 -0.664 0.00 0.00 -0.158 OA ATOM 82 C LIG 1 -0.099 -6.004 1.417 0.00 0.00 +0.215 C ENDBRANCH 78 79 BRANCH 78 83 ATOM 83 C LIG 1 0.196 -5.105 -2.592 0.00 0.00 +0.204 C BRANCH 83 84 ATOM 84 C LIG 1 1.694 -5.242 -2.852 0.00 0.00 +0.229 C ATOM 85 N LIG 1 2.433 -4.125 -2.511 0.00 0.00 -0.310 N ATOM 86 H LIG 1 1.900 -3.263 -2.363 0.00 0.00 +0.149 HD ATOM 87 O LIG 1 2.185 -6.265 -3.314 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 C LIG 1 3.834 -3.953 -2.894 0.00 0.00 +0.089 C BRANCH 88 89 ATOM 89 C LIG 1 3.935 -3.140 -4.211 0.00 0.00 +0.023 C BRANCH 89 90 ATOM 90 C LIG 1 3.421 -3.889 -5.445 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 3.456 -3.038 -6.723 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 2.128 -2.337 -7.028 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 1.837 -1.253 -6.086 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 0.903 -0.892 -6.307 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 2.479 -0.481 -6.268 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 BRANCH 88 96 ATOM 96 C LIG 1 4.609 -3.205 -1.785 0.00 0.00 +0.131 C BRANCH 96 97 ATOM 97 N LIG 1 4.903 -3.993 -0.560 0.00 0.00 -0.171 NA BRANCH 97 98 ATOM 98 S LIG 1 5.951 -5.306 -0.632 0.00 0.00 +0.029 S ATOM 99 O LIG 1 6.550 -5.436 0.684 0.00 0.00 -0.158 OA ATOM 100 O LIG 1 6.787 -5.133 -1.796 0.00 0.00 -0.158 OA ATOM 101 C LIG 1 4.919 -6.741 -0.878 0.00 0.00 +0.215 C ENDBRANCH 97 98 BRANCH 97 102 ATOM 102 C LIG 1 3.948 -3.903 0.575 0.00 0.00 +0.204 C BRANCH 102 103 ATOM 103 C LIG 1 4.646 -3.433 1.864 0.00 0.00 +0.229 C ATOM 104 N LIG 1 5.660 -2.515 1.634 0.00 0.00 -0.310 N ATOM 105 H LIG 1 5.784 -2.394 0.633 0.00 0.00 +0.149 HD ATOM 106 O LIG 1 4.245 -3.753 2.982 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 C LIG 1 6.955 -2.533 2.325 0.00 0.00 +0.089 C BRANCH 107 108 ATOM 108 C LIG 1 7.797 -1.251 2.117 0.00 0.00 +0.027 C BRANCH 108 109 ATOM 109 C LIG 1 7.625 -0.621 0.736 0.00 0.00 -0.009 C ATOM 110 C LIG 1 8.599 0.542 0.408 0.00 0.00 +0.003 C ATOM 111 C LIG 1 8.586 0.040 -1.050 0.00 0.00 +0.001 C ATOM 112 C LIG 1 8.236 -1.353 -0.487 0.00 0.00 +0.003 C ENDBRANCH 108 109 ENDBRANCH 107 108 BRANCH 107 113 ATOM 113 C LIG 1 7.026 -3.082 3.771 0.00 0.00 +0.131 C BRANCH 113 114 ATOM 114 N LIG 1 6.114 -2.539 4.852 0.00 0.00 -0.171 NA BRANCH 114 115 ATOM 115 S LIG 1 6.087 -0.853 5.061 0.00 0.00 +0.033 S ATOM 116 O LIG 1 7.435 -0.456 5.397 0.00 0.00 -0.158 OA ATOM 117 O LIG 1 5.402 -0.292 3.913 0.00 0.00 -0.158 OA BRANCH 115 118 ATOM 118 C LIG 1 5.043 -0.563 6.487 0.00 0.00 +0.188 C BRANCH 118 119 ATOM 119 C LIG 1 4.840 0.908 6.892 0.00 0.00 +0.005 C ATOM 120 C LIG 1 4.157 1.749 5.814 0.00 0.00 +0.009 C ATOM 121 C LIG 1 6.127 1.580 7.367 0.00 0.00 +0.009 C ENDBRANCH 118 119 ENDBRANCH 115 118 ENDBRANCH 114 115 BRANCH 114 122 ATOM 122 C LIG 1 6.351 -3.345 6.105 0.00 0.00 +0.204 C BRANCH 122 123 ATOM 123 C LIG 1 5.045 -3.729 6.784 0.00 0.00 +0.229 C ATOM 124 N LIG 1 3.943 -3.703 5.954 0.00 0.00 -0.310 N ATOM 125 H LIG 1 4.145 -3.543 4.953 0.00 0.00 +0.149 HD ATOM 126 O LIG 1 4.989 -4.018 7.975 0.00 0.00 -0.274 OA BRANCH 124 127 ATOM 127 C LIG 1 2.576 -3.933 6.421 0.00 0.00 +0.086 C ATOM 128 C LIG 1 2.133 -2.775 7.333 0.00 0.00 +0.029 C BRANCH 127 129 ATOM 129 C LIG 1 1.629 -4.147 5.216 0.00 0.00 +0.131 C BRANCH 129 130 ATOM 130 N LIG 1 0.219 -3.794 5.486 0.00 0.00 -0.171 NA BRANCH 130 131 ATOM 131 S LIG 1 -0.796 -4.914 6.205 0.00 0.00 +0.029 S ATOM 132 O LIG 1 -1.909 -4.202 6.797 0.00 0.00 -0.158 OA ATOM 133 O LIG 1 0.018 -5.824 6.979 0.00 0.00 -0.158 OA ATOM 134 C LIG 1 -1.415 -5.796 4.793 0.00 0.00 +0.215 C ENDBRANCH 130 131 BRANCH 130 135 ATOM 135 C LIG 1 -0.324 -2.509 5.021 0.00 0.00 +0.204 C BRANCH 135 136 ATOM 136 C LIG 1 0.108 -2.128 3.615 0.00 0.00 +0.226 C ATOM 137 O LIG 1 -0.407 -2.597 2.605 0.00 0.00 -0.275 OA ATOM 138 N LIG 1 1.135 -1.225 3.525 0.00 0.00 -0.328 N ATOM 139 H LIG 1 1.545 -1.080 2.609 0.00 0.00 +0.145 HD ATOM 140 H LIG 1 1.776 -1.097 4.300 0.00 0.00 +0.145 HD ENDBRANCH 135 136 ENDBRANCH 130 135 ENDBRANCH 129 130 ENDBRANCH 127 129 ENDBRANCH 124 127 ENDBRANCH 122 123 ENDBRANCH 114 122 ENDBRANCH 113 114 ENDBRANCH 107 113 ENDBRANCH 104 107 ENDBRANCH 102 103 ENDBRANCH 97 102 ENDBRANCH 96 97 ENDBRANCH 88 96 ENDBRANCH 85 88 ENDBRANCH 83 84 ENDBRANCH 78 83 ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 62