REMARK Name = BDB004426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.002 -0.823 2.306 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.721 -2.283 2.653 0.00 0.00 +0.004 C BRANCH 2 3 ATOM 3 C LIG 1 0.761 -2.670 2.487 0.00 0.00 +0.032 C BRANCH 3 4 ATOM 4 C LIG 1 1.237 -2.741 1.025 0.00 0.00 +0.159 C BRANCH 4 5 ATOM 5 C LIG 1 1.104 -4.180 0.483 0.00 0.00 +0.231 C ATOM 6 O LIG 1 2.010 -5.014 0.520 0.00 0.00 -0.274 OA ATOM 7 N LIG 1 -0.123 -4.514 -0.018 0.00 0.00 -0.328 N ATOM 8 H LIG 1 -0.709 -3.788 -0.418 0.00 0.00 +0.145 HD ATOM 9 H LIG 1 -0.144 -5.416 -0.487 0.00 0.00 +0.145 HD ENDBRANCH 4 5 BRANCH 4 10 ATOM 10 N LIG 1 2.637 -2.345 0.921 0.00 0.00 -0.300 N ATOM 11 H LIG 1 3.336 -3.080 1.013 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 3.020 -1.178 0.297 0.00 0.00 +0.248 C ATOM 13 O LIG 1 2.194 -0.340 -0.069 0.00 0.00 -0.270 OA BRANCH 12 14 ATOM 14 C LIG 1 4.487 -0.934 0.089 0.00 0.00 +0.078 A ATOM 15 C LIG 1 5.505 -1.894 0.272 0.00 0.00 +0.134 A ATOM 16 C LIG 1 6.850 -1.514 0.079 0.00 0.00 +0.069 A ATOM 17 C LIG 1 7.205 -0.204 -0.296 0.00 0.00 +0.037 A ATOM 18 C LIG 1 6.172 0.719 -0.522 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.836 0.364 -0.329 0.00 0.00 +0.018 A BRANCH 17 20 ATOM 20 N LIG 1 8.522 0.228 -0.516 0.00 0.00 -0.283 N ATOM 21 H LIG 1 8.656 1.215 -0.686 0.00 0.00 +0.155 HD BRANCH 20 22 ATOM 22 C LIG 1 9.783 -0.347 -0.401 0.00 0.00 +0.220 A ATOM 23 N LIG 1 10.795 0.473 -0.730 0.00 0.00 -0.214 NA ATOM 24 C LIG 1 12.063 0.008 -0.649 0.00 0.00 +0.082 A ATOM 25 C LIG 1 13.110 0.955 -1.096 0.00 0.00 +0.010 A ATOM 26 C LIG 1 14.416 1.010 -0.565 0.00 0.00 +0.011 A ATOM 27 C LIG 1 14.839 0.160 0.598 0.00 0.00 +0.080 C ATOM 28 N LIG 1 14.539 -1.081 0.794 0.00 0.00 -0.278 NA ATOM 29 C LIG 1 13.735 -1.800 -0.186 0.00 0.00 +0.181 C ATOM 30 C LIG 1 15.367 1.906 -1.100 0.00 0.00 +0.030 A ATOM 31 C LIG 1 15.021 2.772 -2.128 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 16.199 3.864 -2.762 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 13.737 2.756 -2.651 0.00 0.00 +0.020 A ATOM 34 C LIG 1 12.800 1.856 -2.141 0.00 0.00 +0.012 A ATOM 35 C LIG 1 12.342 -1.277 -0.246 0.00 0.00 +0.018 A ATOM 36 C LIG 1 11.245 -2.038 0.088 0.00 0.00 +0.122 A ATOM 37 N LIG 1 9.973 -1.603 0.006 0.00 0.00 -0.222 NA BRANCH 27 38 ATOM 38 C LIG 1 15.675 0.808 1.636 0.00 0.00 +0.077 A ATOM 39 C LIG 1 17.038 0.523 1.755 0.00 0.00 +0.132 A ATOM 40 C LIG 1 17.799 1.191 2.719 0.00 0.00 +0.046 A ATOM 41 C LIG 1 17.192 2.100 3.593 0.00 0.00 +0.006 A ATOM 42 C LIG 1 15.825 2.362 3.491 0.00 0.00 +0.039 A ATOM 43 C LIG 1 15.081 1.724 2.504 0.00 0.00 +0.136 A ATOM 44 F LIG 1 13.776 2.010 2.399 0.00 0.00 -0.205 F BRANCH 39 45 ATOM 45 O LIG 1 17.659 -0.309 0.862 0.00 0.00 -0.494 OA ATOM 46 C LIG 1 18.042 -1.532 1.500 0.00 0.00 +0.277 C ENDBRANCH 39 45 ENDBRANCH 27 38 ENDBRANCH 20 22 ENDBRANCH 17 20 BRANCH 15 47 ATOM 47 O LIG 1 5.126 -3.158 0.645 0.00 0.00 -0.494 OA ATOM 48 C LIG 1 6.094 -4.193 0.553 0.00 0.00 +0.277 C ENDBRANCH 15 47 ENDBRANCH 12 14 ENDBRANCH 4 10 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 -2.428 -0.391 2.653 0.00 0.00 +0.104 C BRANCH 49 51 ATOM 50 C LIG 1 -3.857 1.482 1.826 0.00 0.00 +0.213 C ATOM 51 N LIG 1 -2.640 0.976 2.224 0.00 0.00 -0.315 N ATOM 52 H LIG 1 -1.883 1.635 2.371 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -4.900 0.844 1.845 0.00 0.00 -0.276 OA BRANCH 50 54 ATOM 54 C LIG 1 -3.718 2.917 1.352 0.00 0.00 +0.096 C BRANCH 54 55 ATOM 55 C LIG 1 -4.930 3.541 0.672 0.00 0.00 +0.010 C BRANCH 55 56 ATOM 56 C LIG 1 -5.637 2.814 -0.483 0.00 0.00 +0.018 C BRANCH 56 63 ATOM 57 N LIG 1 -5.583 2.550 -4.030 0.00 0.00 -0.303 N ATOM 58 C LIG 1 -4.532 3.443 -3.808 0.00 0.00 +0.038 A ATOM 59 C LIG 1 -4.087 3.374 -2.475 0.00 0.00 -0.013 A ATOM 60 C LIG 1 -3.034 4.174 -2.039 0.00 0.00 +0.036 A ATOM 61 C LIG 1 -2.443 5.060 -2.950 0.00 0.00 +0.117 A ATOM 62 C LIG 1 -2.876 5.136 -4.278 0.00 0.00 +0.031 A ATOM 63 C LIG 1 -4.869 2.286 -1.722 0.00 0.00 +0.033 C ATOM 64 C LIG 1 -3.931 1.106 -1.424 0.00 0.00 +0.022 C ATOM 65 C LIG 1 -3.924 4.317 -4.705 0.00 0.00 +0.025 A ATOM 66 C LIG 1 -5.882 1.827 -2.856 0.00 0.00 +0.021 C ATOM 67 C LIG 1 -6.903 0.957 -2.766 0.00 0.00 +0.020 C BRANCH 61 68 ATOM 68 S LIG 1 -1.117 6.089 -2.388 0.00 0.00 +0.110 S ATOM 69 O LIG 1 -0.871 7.124 -3.366 0.00 0.00 -0.142 OA ATOM 70 O LIG 1 -0.058 5.226 -1.914 0.00 0.00 -0.142 OA BRANCH 68 71 ATOM 71 O LIG 1 -1.718 6.855 -1.099 0.00 0.00 -0.250 OA ATOM 72 H LIG 1 -1.230 7.701 -1.015 0.00 0.00 +0.245 HD ENDBRANCH 68 71 ENDBRANCH 61 68 BRANCH 67 73 ATOM 73 C LIG 1 -7.413 0.244 -1.619 0.00 0.00 +0.002 C ATOM 74 C LIG 1 -8.666 -0.259 -1.643 0.00 0.00 +0.000 C BRANCH 74 75 ATOM 75 C LIG 1 -9.340 -0.864 -0.518 0.00 0.00 +0.002 C ATOM 76 C LIG 1 -10.610 -1.280 -0.640 0.00 0.00 +0.022 C BRANCH 76 77 ATOM 77 C LIG 1 -11.490 -1.743 0.458 0.00 0.00 +0.029 C ATOM 78 C LIG 1 -13.003 -1.369 0.453 0.00 0.00 +0.032 C ATOM 79 C LIG 1 -13.717 -2.008 -0.744 0.00 0.00 +0.022 C ATOM 80 C LIG 1 -13.194 0.148 0.469 0.00 0.00 +0.022 C ATOM 81 C LIG 1 -13.461 -1.997 1.735 0.00 0.00 -0.011 A ATOM 82 C LIG 1 -12.388 -2.646 2.345 0.00 0.00 +0.046 A ATOM 83 C LIG 1 -12.517 -3.343 3.543 0.00 0.00 +0.028 A ATOM 84 C LIG 1 -13.783 -3.377 4.135 0.00 0.00 +0.031 A ATOM 85 C LIG 1 -14.866 -2.715 3.520 0.00 0.00 +0.120 A ATOM 86 C LIG 1 -14.718 -2.017 2.311 0.00 0.00 +0.036 A ATOM 87 N LIG 1 -11.182 -2.464 1.501 0.00 0.00 -0.343 N BRANCH 85 88 ATOM 88 S LIG 1 -16.520 -2.743 4.264 0.00 0.00 +0.140 S ATOM 89 O LIG 1 -16.670 -1.335 4.607 0.00 0.00 -0.043 OA ATOM 90 O LIG 1 -16.351 -3.667 5.379 0.00 0.00 -0.140 OA ATOM 91 O LIG 1 -17.317 -3.233 3.144 0.00 0.00 -0.140 OA ENDBRANCH 85 88 BRANCH 87 92 ATOM 92 C LIG 1 -9.923 -3.133 1.878 0.00 0.00 +0.119 C ATOM 93 C LIG 1 -9.210 -2.348 2.961 0.00 0.00 +0.027 C ENDBRANCH 87 92 ENDBRANCH 76 77 ENDBRANCH 74 75 ENDBRANCH 67 73 BRANCH 57 95 ATOM 94 C LIG 1 -5.616 1.275 -6.123 0.00 0.00 +0.024 C ATOM 95 C LIG 1 -6.224 2.427 -5.336 0.00 0.00 +0.107 C ENDBRANCH 57 95 ENDBRANCH 56 63 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 25