REMARK Name = BDB020274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.700 0.374 -1.494 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.516 -0.322 -1.001 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.679 0.424 -0.862 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.687 1.625 -1.171 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.289 -1.656 -0.430 0.00 0.00 +0.127 C ATOM 6 C LIG 1 0.867 -1.645 0.578 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.087 -1.049 0.036 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.279 -1.246 0.718 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.340 -1.833 1.795 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.999 -0.441 -1.295 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.939 -0.083 -3.885 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.569 0.687 -3.002 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -0.054 1.884 -3.272 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -0.660 2.237 -2.528 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.410 2.258 -4.619 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.554 3.745 -4.668 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -2.039 4.492 -4.241 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -1.403 6.057 -4.516 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.093 6.011 -4.944 0.00 0.00 +0.008 A ATOM 20 C LIG 1 0.400 4.679 -5.025 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -3.008 -0.223 -0.399 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.938 -0.719 1.001 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.692 -1.390 1.123 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.143 0.348 2.008 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -3.534 -0.297 3.360 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -2.324 -0.517 4.263 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -1.671 0.816 4.637 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.801 1.878 3.540 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -1.903 1.254 2.152 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.445 -1.315 -1.406 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -4.896 -1.831 -1.258 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -5.937 -0.735 -1.543 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -7.368 -1.278 -1.532 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -7.536 -2.459 -2.481 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.531 -3.561 -2.168 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.100 -3.034 -2.200 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.367 -0.706 0.045 0.00 0.00 -0.411 OA BRANCH 37 38 ATOM 38 C LIG 1 5.572 -0.831 0.741 0.00 0.00 +0.134 A ATOM 39 C LIG 1 5.938 0.168 1.641 0.00 0.00 +0.050 A ATOM 40 C LIG 1 7.153 0.066 2.328 0.00 0.00 -0.038 A ATOM 41 C LIG 1 7.569 1.146 3.296 0.00 0.00 +0.050 C ATOM 42 C LIG 1 8.737 0.707 4.189 0.00 0.00 +0.086 C ATOM 43 N LIG 1 9.808 0.080 3.404 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 10.046 0.698 2.627 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.311 -1.178 2.829 0.00 0.00 +0.116 C ATOM 46 C LIG 1 8.011 -1.023 2.073 0.00 0.00 -0.030 A ATOM 47 C LIG 1 7.622 -2.010 1.152 0.00 0.00 +0.009 A ATOM 48 C LIG 1 6.407 -1.911 0.474 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10