REMARK Name = BDB004428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.779 -2.052 0.626 0.00 0.00 +0.213 C ATOM 2 N LIG 1 1.672 -3.088 0.418 0.00 0.00 -0.315 N ATOM 3 H LIG 1 1.303 -4.004 0.159 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.097 -0.908 0.926 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.655 -2.536 0.501 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 -1.766 -1.483 0.508 0.00 0.00 +0.010 C BRANCH 6 7 ATOM 7 C LIG 1 -2.927 -1.769 1.492 0.00 0.00 +0.018 C BRANCH 7 14 ATOM 8 N LIG 1 -4.551 -4.037 3.257 0.00 0.00 -0.303 N ATOM 9 C LIG 1 -3.622 -4.841 2.587 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -3.310 -4.297 1.330 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -2.511 -4.990 0.433 0.00 0.00 +0.036 A ATOM 12 C LIG 1 -1.879 -6.152 0.878 0.00 0.00 +0.117 A ATOM 13 C LIG 1 -2.139 -6.686 2.146 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -3.953 -2.917 1.194 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -4.614 -2.779 -0.185 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.040 -6.037 2.996 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -4.955 -2.970 2.419 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -6.050 -2.213 2.648 0.00 0.00 +0.020 C BRANCH 12 19 ATOM 19 S LIG 1 -0.625 -6.858 -0.150 0.00 0.00 +0.110 S ATOM 20 O LIG 1 0.457 -5.892 -0.205 0.00 0.00 -0.142 OA ATOM 21 O LIG 1 -0.418 -8.231 0.248 0.00 0.00 -0.142 OA BRANCH 19 22 ATOM 22 O LIG 1 -1.297 -6.932 -1.613 0.00 0.00 -0.250 OA ATOM 23 H LIG 1 -1.206 -7.853 -1.938 0.00 0.00 +0.245 HD ENDBRANCH 19 22 ENDBRANCH 12 19 BRANCH 18 24 ATOM 24 C LIG 1 -6.611 -1.137 1.861 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -7.863 -0.697 2.072 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -8.509 0.317 1.264 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -9.782 0.679 1.483 0.00 0.00 +0.022 C BRANCH 27 28 ATOM 28 C LIG 1 -10.578 1.644 0.677 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -10.145 2.261 -0.689 0.00 0.00 +0.032 C ATOM 30 C LIG 1 -9.873 1.179 -1.738 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -8.975 3.240 -0.536 0.00 0.00 +0.022 C ATOM 32 C LIG 1 -11.387 3.028 -1.063 0.00 0.00 -0.011 A ATOM 33 C LIG 1 -12.329 2.911 -0.048 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -13.578 3.511 -0.113 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -13.880 4.247 -1.257 0.00 0.00 +0.031 A ATOM 36 C LIG 1 -12.930 4.365 -2.287 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -11.669 3.766 -2.200 0.00 0.00 +0.036 A ATOM 38 N LIG 1 -11.772 2.052 1.012 0.00 0.00 -0.343 N BRANCH 36 39 ATOM 39 S LIG 1 -13.341 5.347 -3.755 0.00 0.00 +0.140 S ATOM 40 O LIG 1 -13.951 4.323 -4.596 0.00 0.00 -0.043 OA ATOM 41 O LIG 1 -12.027 5.830 -4.166 0.00 0.00 -0.140 OA ATOM 42 O LIG 1 -14.241 6.352 -3.200 0.00 0.00 -0.140 OA ENDBRANCH 36 39 BRANCH 38 43 ATOM 43 C LIG 1 -12.568 1.775 2.227 0.00 0.00 +0.119 C ATOM 44 C LIG 1 -13.492 0.592 1.991 0.00 0.00 +0.027 C ENDBRANCH 38 43 ENDBRANCH 27 28 ENDBRANCH 25 26 ENDBRANCH 18 24 BRANCH 8 46 ATOM 45 C LIG 1 -6.314 -5.458 4.239 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -5.165 -4.492 4.502 0.00 0.00 +0.107 C ENDBRANCH 8 46 ENDBRANCH 7 14 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 47 ATOM 47 C LIG 1 3.083 -3.022 0.741 0.00 0.00 +0.104 C BRANCH 47 48 ATOM 48 C LIG 1 3.959 -2.532 -0.411 0.00 0.00 +0.019 C BRANCH 48 49 ATOM 49 C LIG 1 3.907 -1.022 -0.686 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C LIG 1 4.314 -0.186 0.534 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 4.425 1.320 0.265 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 3.151 1.960 -0.325 0.00 0.00 +0.231 C ATOM 53 O LIG 1 3.193 2.745 -1.275 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 1.965 1.696 0.292 0.00 0.00 -0.328 N ATOM 55 H LIG 1 1.789 0.765 0.677 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 1.154 2.083 -0.176 0.00 0.00 +0.145 HD ENDBRANCH 51 52 BRANCH 51 57 ATOM 57 N LIG 1 5.539 1.639 -0.626 0.00 0.00 -0.304 N ATOM 58 H LIG 1 5.291 2.188 -1.447 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 6.839 1.602 -0.184 0.00 0.00 +0.220 C ATOM 60 O LIG 1 7.117 1.192 0.943 0.00 0.00 -0.275 OA BRANCH 59 61 ATOM 61 C LIG 1 7.916 2.093 -1.187 0.00 0.00 +0.053 C ATOM 62 C LIG 1 9.318 1.858 -0.565 0.00 0.00 +0.020 C ATOM 63 C LIG 1 9.671 0.381 -0.334 0.00 0.00 +0.045 C ATOM 64 C LIG 1 8.858 -0.590 -1.195 0.00 0.00 +0.174 C ATOM 65 C LIG 1 8.649 0.016 -2.579 0.00 0.00 +0.045 C ATOM 66 C LIG 1 7.822 1.308 -2.530 0.00 0.00 +0.020 C BRANCH 61 67 ATOM 67 C LIG 1 7.606 3.606 -1.412 0.00 0.00 +0.071 C BRANCH 67 68 ATOM 68 C LIG 1 8.770 4.488 -1.782 0.00 0.00 +0.044 A ATOM 69 N LIG 1 9.407 5.089 -0.746 0.00 0.00 -0.237 NA ATOM 70 C LIG 1 10.486 5.867 -0.990 0.00 0.00 +0.125 A ATOM 71 C LIG 1 10.957 6.049 -2.282 0.00 0.00 +0.044 A ATOM 72 C LIG 1 10.293 5.441 -3.345 0.00 0.00 +0.005 A ATOM 73 C LIG 1 9.179 4.648 -3.098 0.00 0.00 +0.023 A BRANCH 70 74 ATOM 74 N LIG 1 11.040 6.431 0.150 0.00 0.00 -0.279 N ATOM 75 H LIG 1 10.485 6.180 0.958 0.00 0.00 +0.155 HD BRANCH 74 76 ATOM 76 C LIG 1 12.095 7.250 0.306 0.00 0.00 +0.163 A ATOM 77 S LIG 1 12.403 7.918 1.878 0.00 0.00 -0.061 S ATOM 78 C LIG 1 13.758 8.758 1.260 0.00 0.00 +0.068 A ATOM 79 C LIG 1 13.907 8.470 -0.075 0.00 0.00 +0.120 A ATOM 80 N LIG 1 12.962 7.620 -0.611 0.00 0.00 -0.233 NA ENDBRANCH 74 76 ENDBRANCH 70 74 ENDBRANCH 67 68 ENDBRANCH 61 67 BRANCH 64 81 ATOM 81 O LIG 1 9.576 -1.819 -1.349 0.00 0.00 -0.486 OA BRANCH 81 82 ATOM 82 C LIG 1 9.192 -2.885 -0.579 0.00 0.00 +0.157 A ATOM 83 C LIG 1 9.511 -4.152 -1.080 0.00 0.00 +0.183 A ATOM 84 F LIG 1 10.155 -4.256 -2.254 0.00 0.00 -0.200 F ATOM 85 C LIG 1 9.145 -5.307 -0.388 0.00 0.00 +0.080 A ATOM 86 CL LIG 1 9.510 -6.867 -1.020 0.00 0.00 -0.080 Cl ATOM 87 C LIG 1 8.477 -5.207 0.833 0.00 0.00 +0.023 A ATOM 88 C LIG 1 8.184 -3.945 1.356 0.00 0.00 +0.005 A ATOM 89 C LIG 1 8.540 -2.790 0.654 0.00 0.00 +0.049 A ENDBRANCH 81 82 ENDBRANCH 64 81 ENDBRANCH 59 61 ENDBRANCH 51 57 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 2 47 TORSDOF 26