REMARK Name = BDB044175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.049 -0.431 -0.195 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.335 -0.626 -1.144 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.289 -0.560 0.118 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.703 -0.655 1.274 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.245 -0.635 -1.091 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.597 -0.855 -0.575 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -2.682 -0.832 0.440 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -3.624 -1.306 -1.364 0.00 0.00 +0.218 C ATOM 9 O LIG 1 -3.484 -1.472 -2.573 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.922 -1.603 -0.618 0.00 0.00 +0.089 C BRANCH 10 11 ATOM 11 C LIG 1 -5.916 -2.318 -1.557 0.00 0.00 +0.048 C BRANCH 11 12 ATOM 12 C LIG 1 -7.173 -2.790 -0.865 0.00 0.00 -0.047 A ATOM 13 C LIG 1 -7.130 -3.847 0.055 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -8.291 -4.263 0.709 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.506 -3.632 0.447 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -9.562 -2.587 -0.473 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.402 -2.170 -1.128 0.00 0.00 +0.003 A ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -5.491 -0.351 0.076 0.00 0.00 +0.082 C BRANCH 18 19 ATOM 19 S LIG 1 -6.037 0.971 -1.070 0.00 0.00 -0.154 S BRANCH 19 20 ATOM 20 C LIG 1 -7.038 2.057 0.049 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -6.242 2.463 1.296 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -7.376 3.316 -0.765 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -8.343 1.357 0.450 0.00 0.00 +0.022 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -1.133 0.578 -2.030 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 C LIG 1 -1.580 1.866 -1.426 0.00 0.00 +0.038 A ATOM 26 N LIG 1 -2.872 2.324 -1.518 0.00 0.00 -0.348 N ATOM 27 H LIG 1 -3.655 1.851 -1.956 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -2.923 3.538 -0.895 0.00 0.00 +0.196 A ATOM 29 N LIG 1 -1.755 3.877 -0.401 0.00 0.00 -0.244 NA ATOM 30 C LIG 1 -0.914 2.844 -0.719 0.00 0.00 +0.133 A ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 2.093 -0.575 0.823 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 3.347 0.267 0.468 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 3.644 0.147 -0.931 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 3.045 0.749 -1.406 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.146 1.756 0.817 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 4.403 2.615 0.541 0.00 0.00 +0.080 C BRANCH 36 39 ATOM 37 N LIG 1 6.797 2.320 0.922 0.00 0.00 -0.315 N ATOM 38 H LIG 1 6.894 2.838 0.059 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.541 2.182 1.470 0.00 0.00 +0.216 C ATOM 40 O LIG 1 5.345 1.750 2.603 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 7.991 2.048 1.693 0.00 0.00 +0.104 C BRANCH 41 42 ATOM 42 C LIG 1 9.203 1.764 0.808 0.00 0.00 +0.018 C BRANCH 42 44 ATOM 43 C LIG 1 8.130 0.015 -0.736 0.00 0.00 +0.004 C ATOM 44 C LIG 1 9.255 0.345 0.231 0.00 0.00 -0.002 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 45 ATOM 45 C LIG 1 4.087 4.133 0.660 0.00 0.00 -0.005 C ATOM 46 C LIG 1 5.230 5.016 0.150 0.00 0.00 +0.008 C ATOM 47 C LIG 1 3.684 4.576 2.070 0.00 0.00 +0.008 C ENDBRANCH 36 45 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 48 ATOM 48 C LIG 1 2.414 -2.065 1.107 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 3.206 -2.868 0.045 0.00 0.00 -0.009 C ATOM 50 C LIG 1 3.649 -4.231 0.630 0.00 0.00 +0.003 C ATOM 51 C LIG 1 2.662 -5.347 0.309 0.00 0.00 +0.000 C ATOM 52 C LIG 1 2.526 -5.566 -1.198 0.00 0.00 +0.000 C ATOM 53 C LIG 1 2.825 -4.312 -2.019 0.00 0.00 +0.000 C ATOM 54 C LIG 1 2.423 -3.046 -1.271 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 31 48 ENDBRANCH 1 31 TORSDOF 22