REMARK Name = BDB043414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.564 -1.676 -0.418 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.713 -2.201 0.128 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.003 -1.887 1.048 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.183 -1.968 -1.553 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.630 -3.120 -0.566 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.991 -4.502 -0.829 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.627 -5.285 0.453 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.906 -6.592 0.094 0.00 0.00 +0.003 C ATOM 9 C LIG 1 0.398 -7.328 1.335 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.231 -7.059 2.589 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.691 -6.797 2.247 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.858 -5.580 1.333 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 3.261 -2.527 -1.866 0.00 0.00 +0.145 C BRANCH 13 14 ATOM 14 O LIG 1 2.346 -2.553 -2.970 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 1.459 -2.299 -2.631 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.834 -1.105 -1.729 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 S LIG 1 5.068 -0.968 -0.395 0.00 0.00 -0.094 S BRANCH 17 18 ATOM 18 C LIG 1 5.553 0.703 -0.540 0.00 0.00 +0.160 A ATOM 19 S LIG 1 6.551 1.463 0.623 0.00 0.00 -0.024 S ATOM 20 C LIG 1 6.492 2.893 -0.352 0.00 0.00 +0.187 A ATOM 21 N LIG 1 5.737 2.743 -1.421 0.00 0.00 -0.125 NA ATOM 22 N LIG 1 5.195 1.476 -1.537 0.00 0.00 -0.133 NA BRANCH 20 23 ATOM 23 N LIG 1 7.176 3.988 0.062 0.00 0.00 -0.292 N ATOM 24 H LIG 1 7.702 3.893 0.922 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 7.460 5.180 -0.636 0.00 0.00 +0.033 A ATOM 26 C LIG 1 7.077 5.424 -1.960 0.00 0.00 +0.023 A ATOM 27 C LIG 1 7.357 6.644 -2.584 0.00 0.00 +0.002 A ATOM 28 C LIG 1 8.013 7.653 -1.885 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.384 7.442 -0.561 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.109 6.218 0.055 0.00 0.00 +0.023 A ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -0.171 -0.636 0.453 0.00 0.00 +0.165 C BRANCH 31 33 ATOM 32 C LIG 1 -1.755 1.206 -0.002 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -1.205 0.001 -0.361 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -1.675 -0.609 -1.025 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -1.263 1.921 0.870 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.042 1.566 -0.765 0.00 0.00 +0.166 C BRANCH 36 38 ATOM 37 C LIG 1 -4.451 2.063 1.172 0.00 0.00 +0.401 C ATOM 38 N LIG 1 -3.807 2.497 0.052 0.00 0.00 -0.269 N ATOM 39 H LIG 1 -3.534 3.470 0.087 0.00 0.00 +0.153 HD ATOM 40 O LIG 1 -4.581 0.888 1.486 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 O LIG 1 -4.880 3.138 1.869 0.00 0.00 -0.445 OA BRANCH 41 43 ATOM 42 C LIG 1 -6.985 2.331 2.840 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -5.622 2.982 3.106 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -5.849 4.420 3.606 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -4.819 2.211 4.160 0.00 0.00 +0.055 C ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 46 ATOM 46 C LIG 1 -2.687 2.137 -2.143 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -3.889 2.236 -3.054 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -4.532 3.464 -3.261 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -5.657 3.545 -4.084 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.150 2.400 -4.706 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.519 1.173 -4.509 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.392 1.091 -3.688 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 36 46 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 53 ATOM 53 C LIG 1 -0.738 -1.224 1.761 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -1.942 -2.088 1.568 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -3.233 -1.612 1.616 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -3.539 -0.653 1.755 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -4.068 -2.670 1.391 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -3.403 -3.789 1.231 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -2.083 -3.440 1.338 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 20