REMARK Name = BDB058267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.155 -0.382 1.196 0.00 0.00 -0.171 NA ATOM 2 S LIG 1 3.019 -0.474 2.889 0.00 0.00 +0.032 S ATOM 3 O LIG 1 4.306 -0.139 3.454 0.00 0.00 -0.158 OA ATOM 4 O LIG 1 2.409 -1.753 3.196 0.00 0.00 -0.158 OA ATOM 5 C LIG 1 1.849 0.808 3.338 0.00 0.00 +0.185 C ATOM 6 C LIG 1 0.529 0.705 2.587 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -0.576 1.572 3.201 0.00 0.00 +0.006 C ATOM 8 C LIG 1 -1.119 1.078 4.548 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -1.734 -0.291 4.475 0.00 0.00 -0.031 C ATOM 10 C LIG 1 -3.039 -0.594 4.377 0.00 0.00 -0.031 C ATOM 11 C LIG 1 -4.193 0.364 4.284 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -4.970 0.163 2.979 0.00 0.00 +0.006 C ATOM 13 C LIG 1 -6.193 1.084 2.916 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -7.040 0.843 1.668 0.00 0.00 +0.185 C ATOM 15 S LIG 1 -6.535 1.816 0.239 0.00 0.00 +0.032 S ATOM 16 O LIG 1 -5.119 2.091 0.372 0.00 0.00 -0.158 OA ATOM 17 O LIG 1 -7.477 2.894 0.016 0.00 0.00 -0.158 OA ATOM 18 N LIG 1 -6.690 0.748 -1.081 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 -5.679 0.947 -2.177 0.00 0.00 +0.131 C ATOM 20 C LIG 1 -4.484 -0.039 -2.113 0.00 0.00 +0.089 C ATOM 21 N LIG 1 -3.585 0.236 -1.004 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -3.944 0.821 -0.245 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -2.271 -0.084 -0.845 0.00 0.00 +0.229 C ATOM 24 O LIG 1 -1.717 0.225 0.212 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 -1.536 -0.866 -1.929 0.00 0.00 +0.204 C ATOM 26 N LIG 1 -0.164 -0.371 -2.254 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 0.861 -0.693 -1.206 0.00 0.00 +0.132 C ATOM 28 C LIG 1 1.380 -2.146 -1.336 0.00 0.00 +0.093 C ATOM 29 N LIG 1 2.834 -2.176 -1.609 0.00 0.00 -0.310 N ATOM 30 H LIG 1 3.070 -2.221 -2.593 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 3.883 -1.693 -0.878 0.00 0.00 +0.229 C ATOM 32 O LIG 1 4.882 -1.307 -1.499 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 3.820 -1.601 0.634 0.00 0.00 +0.204 C ENDROOT BRANCH 26 34 ATOM 34 S LIG 1 -0.153 1.251 -2.798 0.00 0.00 +0.029 S ATOM 35 O LIG 1 -1.321 1.437 -3.634 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 0.117 2.115 -1.674 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 1.267 1.251 -3.870 0.00 0.00 +0.215 C ENDBRANCH 26 34 BRANCH 28 38 ATOM 38 C LIG 1 0.878 -3.022 -0.170 0.00 0.00 +0.060 C BRANCH 38 39 ATOM 39 C LIG 1 1.167 -4.489 -0.307 0.00 0.00 -0.021 A ATOM 40 C LIG 1 1.619 -5.365 0.734 0.00 0.00 +0.003 A ATOM 41 C LIG 1 1.718 -6.648 0.193 0.00 0.00 +0.047 A ATOM 42 C LIG 1 2.134 -7.758 0.938 0.00 0.00 +0.026 A ATOM 43 C LIG 1 2.453 -7.553 2.284 0.00 0.00 +0.002 A ATOM 44 C LIG 1 2.353 -6.289 2.857 0.00 0.00 +0.001 A ATOM 45 N LIG 1 1.334 -6.561 -1.124 0.00 0.00 -0.360 N ATOM 46 H LIG 1 1.300 -7.346 -1.760 0.00 0.00 +0.165 HD ATOM 47 C LIG 1 1.936 -5.191 2.096 0.00 0.00 +0.010 A ATOM 48 C LIG 1 0.980 -5.274 -1.431 0.00 0.00 +0.087 A ENDBRANCH 38 39 ENDBRANCH 28 38 BRANCH 20 49 ATOM 49 C LIG 1 -4.909 -1.522 -2.218 0.00 0.00 +0.023 C BRANCH 49 50 ATOM 50 C LIG 1 -5.400 -2.238 -0.951 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 -4.275 -2.748 -0.045 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -4.805 -3.723 1.009 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -3.724 -4.223 1.849 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -3.257 -3.444 2.317 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -3.012 -4.672 1.276 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 20 49 BRANCH 1 56 ATOM 56 C LIG 1 3.574 0.929 0.586 0.00 0.00 +0.131 C BRANCH 56 57 ATOM 57 C LIG 1 4.979 1.478 0.927 0.00 0.00 +0.089 C BRANCH 57 59 ATOM 58 C LIG 1 7.243 0.584 1.385 0.00 0.00 +0.229 C ATOM 59 N LIG 1 6.052 0.523 0.682 0.00 0.00 -0.310 N ATOM 60 H LIG 1 6.064 -0.033 -0.171 0.00 0.00 +0.149 HD ATOM 61 O LIG 1 7.502 1.456 2.209 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 8.250 -0.487 0.986 0.00 0.00 +0.204 C BRANCH 62 63 ATOM 63 N LIG 1 8.783 -0.194 -0.369 0.00 0.00 -0.171 NA BRANCH 63 64 ATOM 64 S LIG 1 9.286 -1.523 -1.259 0.00 0.00 +0.029 S ATOM 65 O LIG 1 10.654 -1.838 -0.910 0.00 0.00 -0.158 OA ATOM 66 O LIG 1 8.259 -2.539 -1.129 0.00 0.00 -0.158 OA ATOM 67 C LIG 1 9.245 -0.949 -2.946 0.00 0.00 +0.215 C ENDBRANCH 63 64 BRANCH 63 68 ATOM 68 C LIG 1 9.475 1.131 -0.506 0.00 0.00 +0.132 C BRANCH 68 69 ATOM 69 C LIG 1 10.684 1.362 0.431 0.00 0.00 +0.093 C BRANCH 69 71 ATOM 70 C LIG 1 12.783 0.140 1.000 0.00 0.00 +0.229 C ATOM 71 N LIG 1 11.782 0.459 0.117 0.00 0.00 -0.310 N ATOM 72 H LIG 1 11.832 0.049 -0.817 0.00 0.00 +0.149 HD ATOM 73 O LIG 1 12.886 0.646 2.114 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 13.780 -0.885 0.469 0.00 0.00 +0.205 C BRANCH 74 75 ATOM 75 N LIG 1 14.712 -0.211 -0.477 0.00 0.00 -0.166 NA BRANCH 75 76 ATOM 76 S LIG 1 14.396 -0.399 -2.127 0.00 0.00 +0.061 S ATOM 77 O LIG 1 12.965 -0.284 -2.331 0.00 0.00 -0.153 OA ATOM 78 O LIG 1 15.314 0.446 -2.860 0.00 0.00 -0.153 OA BRANCH 76 79 ATOM 79 C LIG 1 14.852 -2.091 -2.456 0.00 0.00 +0.106 A ATOM 80 C LIG 1 16.166 -2.389 -2.835 0.00 0.00 +0.030 A ATOM 81 C LIG 1 16.514 -3.707 -3.139 0.00 0.00 +0.022 A ATOM 82 C LIG 1 15.549 -4.713 -3.077 0.00 0.00 +0.041 A ATOM 83 CL LIG 1 15.981 -6.334 -3.456 0.00 0.00 -0.084 Cl ATOM 84 C LIG 1 14.234 -4.412 -2.721 0.00 0.00 +0.022 A ATOM 85 C LIG 1 13.879 -3.096 -2.415 0.00 0.00 +0.030 A ENDBRANCH 76 79 ENDBRANCH 75 76 BRANCH 75 86 ATOM 86 C LIG 1 16.135 -0.228 -0.040 0.00 0.00 +0.132 C BRANCH 86 87 ATOM 87 C LIG 1 16.372 0.672 1.206 0.00 0.00 +0.089 C BRANCH 87 90 ATOM 88 C LIG 1 19.447 -0.703 2.979 0.00 0.00 +0.109 C ATOM 89 C LIG 1 18.060 -0.702 2.402 0.00 0.00 +0.210 C ATOM 90 N LIG 1 17.716 0.460 1.750 0.00 0.00 -0.311 N ATOM 91 H LIG 1 18.414 1.186 1.627 0.00 0.00 +0.149 HD ATOM 92 O LIG 1 17.302 -1.659 2.514 0.00 0.00 -0.276 OA ENDBRANCH 87 90 BRANCH 87 93 ATOM 93 C LIG 1 16.152 2.163 0.872 0.00 0.00 +0.026 C BRANCH 93 94 ATOM 94 C LIG 1 15.699 3.023 2.072 0.00 0.00 -0.015 C ATOM 95 C LIG 1 15.412 4.452 1.603 0.00 0.00 +0.007 C ATOM 96 C LIG 1 16.707 3.051 3.219 0.00 0.00 +0.007 C ENDBRANCH 93 94 ENDBRANCH 87 93 ENDBRANCH 86 87 ENDBRANCH 75 86 ENDBRANCH 74 75 ENDBRANCH 70 74 ENDBRANCH 69 71 BRANCH 69 97 ATOM 97 C LIG 1 11.123 2.849 0.436 0.00 0.00 +0.058 C BRANCH 97 98 ATOM 98 C LIG 1 11.390 3.450 -0.926 0.00 0.00 -0.046 A ATOM 99 C LIG 1 10.445 4.295 -1.529 0.00 0.00 +0.004 A ATOM 100 C LIG 1 10.682 4.832 -2.795 0.00 0.00 +0.000 A ATOM 101 C LIG 1 11.863 4.534 -3.471 0.00 0.00 +0.000 A ATOM 102 C LIG 1 12.809 3.701 -2.880 0.00 0.00 +0.000 A ATOM 103 C LIG 1 12.576 3.167 -1.611 0.00 0.00 +0.004 A ENDBRANCH 97 98 ENDBRANCH 69 97 ENDBRANCH 68 69 ENDBRANCH 63 68 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 57 59 BRANCH 57 104 ATOM 104 C LIG 1 5.272 2.836 0.231 0.00 0.00 +0.035 C BRANCH 104 105 ATOM 105 C LIG 1 4.985 2.949 -1.268 0.00 0.00 +0.122 C BRANCH 105 106 ATOM 106 C LIG 1 5.628 1.859 -2.077 0.00 0.00 +0.305 C ATOM 107 O LIG 1 6.819 1.627 -2.175 0.00 0.00 -0.251 OA BRANCH 106 108 ATOM 108 O LIG 1 4.708 1.053 -2.643 0.00 0.00 -0.481 OA ATOM 109 H LIG 1 5.183 0.201 -2.807 0.00 0.00 +0.295 HD ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 57 104 ENDBRANCH 56 57 ENDBRANCH 1 56 BRANCH 18 110 ATOM 110 C LIG 1 -8.057 0.558 -1.659 0.00 0.00 +0.204 C BRANCH 110 111 ATOM 111 C LIG 1 -9.266 0.606 -0.742 0.00 0.00 +0.229 C ATOM 112 N LIG 1 -10.323 1.359 -1.216 0.00 0.00 -0.310 N ATOM 113 H LIG 1 -10.072 2.035 -1.926 0.00 0.00 +0.149 HD ATOM 114 O LIG 1 -9.304 0.003 0.323 0.00 0.00 -0.274 OA BRANCH 112 115 ATOM 115 C LIG 1 -11.449 1.759 -0.367 0.00 0.00 +0.089 C BRANCH 115 116 ATOM 116 C LIG 1 -12.508 2.517 -1.204 0.00 0.00 +0.026 C BRANCH 116 117 ATOM 117 C LIG 1 -12.096 3.948 -1.623 0.00 0.00 -0.015 C ATOM 118 C LIG 1 -13.060 4.468 -2.695 0.00 0.00 +0.007 C ATOM 119 C LIG 1 -12.082 4.912 -0.437 0.00 0.00 +0.007 C ENDBRANCH 116 117 ENDBRANCH 115 116 BRANCH 115 120 ATOM 120 C LIG 1 -12.092 0.656 0.528 0.00 0.00 +0.131 C BRANCH 120 121 ATOM 121 N LIG 1 -12.439 -0.689 -0.048 0.00 0.00 -0.171 NA BRANCH 121 122 ATOM 122 S LIG 1 -11.730 -2.050 0.697 0.00 0.00 +0.033 S ATOM 123 O LIG 1 -11.265 -1.663 2.014 0.00 0.00 -0.158 OA ATOM 124 O LIG 1 -10.853 -2.692 -0.257 0.00 0.00 -0.158 OA BRANCH 122 125 ATOM 125 C LIG 1 -13.138 -3.106 1.031 0.00 0.00 +0.188 C BRANCH 125 126 ATOM 126 C LIG 1 -13.861 -3.769 -0.143 0.00 0.00 +0.005 C ATOM 127 C LIG 1 -13.022 -4.838 -0.844 0.00 0.00 +0.009 C ATOM 128 C LIG 1 -15.152 -4.417 0.376 0.00 0.00 +0.009 C ENDBRANCH 125 126 ENDBRANCH 122 125 ENDBRANCH 121 122 BRANCH 121 129 ATOM 129 C LIG 1 -12.721 -0.796 -1.503 0.00 0.00 +0.204 C BRANCH 129 130 ATOM 130 C LIG 1 -14.151 -0.433 -1.877 0.00 0.00 +0.229 C ATOM 131 N LIG 1 -14.983 -0.159 -0.811 0.00 0.00 -0.310 N ATOM 132 H LIG 1 -14.607 -0.332 0.113 0.00 0.00 +0.149 HD ATOM 133 O LIG 1 -14.526 -0.419 -3.046 0.00 0.00 -0.274 OA BRANCH 131 134 ATOM 134 C LIG 1 -16.408 0.111 -0.987 0.00 0.00 +0.086 C ATOM 135 C LIG 1 -17.174 -1.206 -1.119 0.00 0.00 +0.029 C BRANCH 134 136 ATOM 136 C LIG 1 -16.997 0.943 0.175 0.00 0.00 +0.131 C BRANCH 136 137 ATOM 137 N LIG 1 -16.262 2.218 0.368 0.00 0.00 -0.171 NA BRANCH 137 138 ATOM 138 S LIG 1 -16.734 3.575 -0.504 0.00 0.00 +0.029 S ATOM 139 O LIG 1 -15.852 4.660 -0.117 0.00 0.00 -0.158 OA ATOM 140 O LIG 1 -16.872 3.177 -1.888 0.00 0.00 -0.158 OA ATOM 141 C LIG 1 -18.373 3.958 0.092 0.00 0.00 +0.215 C ENDBRANCH 137 138 BRANCH 137 142 ATOM 142 C LIG 1 -15.600 2.402 1.675 0.00 0.00 +0.204 C BRANCH 142 143 ATOM 143 C LIG 1 -16.406 3.212 2.668 0.00 0.00 +0.226 C ATOM 144 O LIG 1 -17.355 2.753 3.294 0.00 0.00 -0.275 OA ATOM 145 N LIG 1 -16.039 4.523 2.786 0.00 0.00 -0.328 N ATOM 146 H LIG 1 -15.564 4.982 2.008 0.00 0.00 +0.145 HD ATOM 147 H LIG 1 -16.625 5.115 3.367 0.00 0.00 +0.145 HD ENDBRANCH 142 143 ENDBRANCH 137 142 ENDBRANCH 136 137 ENDBRANCH 134 136 ENDBRANCH 131 134 ENDBRANCH 129 130 ENDBRANCH 121 129 ENDBRANCH 120 121 ENDBRANCH 115 120 ENDBRANCH 112 115 ENDBRANCH 110 111 ENDBRANCH 18 110 TORSDOF 50