REMARK Name = BDB054451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.740 0.505 -0.081 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.403 -0.517 0.808 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.316 -0.381 1.675 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.458 0.786 1.663 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -0.115 1.809 0.769 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.974 1.669 -0.099 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.823 0.239 -0.872 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.274 1.284 -1.734 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.524 0.822 -2.482 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.283 3.084 -0.679 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.421 1.634 -0.896 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.725 0.681 -1.612 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.339 -0.543 -1.454 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.349 -0.303 -0.639 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.459 1.011 -0.264 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.346 -1.229 -0.106 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.386 -0.801 0.734 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.326 -1.710 1.227 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.238 -3.058 0.887 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.212 -3.500 0.056 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.272 -2.591 -0.437 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -1.634 0.936 2.604 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 -2.980 1.047 1.906 0.00 0.00 -0.038 C ATOM 24 C LIG 1 -3.358 -0.198 1.124 0.00 0.00 +0.142 C ATOM 25 N LIG 1 -4.658 -0.101 0.478 0.00 0.00 -0.263 N ATOM 26 C LIG 1 -4.973 -1.091 -0.439 0.00 0.00 +0.403 C ATOM 27 O LIG 1 -4.181 -1.944 -0.823 0.00 0.00 -0.226 OA ATOM 28 C LIG 1 -5.683 0.696 1.140 0.00 0.00 +0.116 C ATOM 29 C LIG 1 -5.186 2.111 1.403 0.00 0.00 +0.061 C ATOM 30 C LIG 1 -3.810 2.111 2.006 0.00 0.00 +0.039 C BRANCH 30 31 ATOM 31 C LIG 1 -3.495 3.332 2.771 0.00 0.00 +0.333 C ATOM 32 O LIG 1 -4.211 3.845 3.610 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.344 3.898 2.380 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 -2.280 4.705 2.933 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 26 35 ATOM 35 O LIG 1 -6.262 -1.018 -0.868 0.00 0.00 -0.450 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.636 -2.029 -1.814 0.00 0.00 +0.236 C BRANCH 36 37 ATOM 37 C LIG 1 -8.101 -1.819 -2.215 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -9.035 -1.965 -1.011 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -8.499 -2.799 -3.317 0.00 0.00 +0.010 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12