REMARK Name = BDB054452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.709 1.954 0.424 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.876 2.943 0.947 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.448 2.654 1.291 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.959 1.367 1.101 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -0.127 0.381 0.556 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.201 0.673 0.220 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.356 1.053 1.464 0.00 0.00 -0.013 C ATOM 8 C LIG 1 -3.232 0.694 0.280 0.00 0.00 +0.147 C ATOM 9 N LIG 1 -4.580 0.311 0.674 0.00 0.00 -0.263 N ATOM 10 C LIG 1 -5.360 -0.295 -0.300 0.00 0.00 +0.403 C ATOM 11 O LIG 1 -4.923 -0.677 -1.380 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 -5.165 1.018 1.808 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -4.282 0.897 3.046 0.00 0.00 +0.062 C ATOM 14 C LIG 1 -2.825 1.114 2.732 0.00 0.00 +0.043 C BRANCH 14 15 ATOM 15 C LIG 1 -2.010 1.472 3.919 0.00 0.00 +0.333 C ATOM 16 O LIG 1 -2.371 2.295 4.743 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -0.888 0.740 4.045 0.00 0.00 -0.477 OA ATOM 18 H LIG 1 -0.749 0.113 3.312 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 10 19 ATOM 19 O LIG 1 -6.663 -0.414 0.074 0.00 0.00 -0.450 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.516 -1.004 -0.918 0.00 0.00 +0.236 C BRANCH 20 21 ATOM 21 C LIG 1 -8.965 -0.960 -0.418 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -9.441 0.482 -0.225 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -9.885 -1.700 -1.385 0.00 0.00 +0.010 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 2.974 2.372 0.122 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 4.002 1.383 0.023 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 4.258 1.026 -1.438 0.00 0.00 +0.100 C BRANCH 26 29 ATOM 27 C LIG 1 3.998 -2.279 -2.037 0.00 0.00 +0.088 C ATOM 28 C LIG 1 5.143 -1.381 -1.817 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.289 -0.033 -1.574 0.00 0.00 +0.086 A ATOM 30 N LIG 1 6.625 0.269 -1.445 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 7.239 -0.888 -1.608 0.00 0.00 +0.228 A ATOM 32 O LIG 1 6.389 -1.941 -1.833 0.00 0.00 -0.440 OA BRANCH 31 33 ATOM 33 C LIG 1 8.668 -1.187 -1.578 0.00 0.00 +0.037 A ATOM 34 C LIG 1 9.587 -0.141 -1.383 0.00 0.00 +0.013 A ATOM 35 C LIG 1 10.961 -0.392 -1.347 0.00 0.00 +0.001 A ATOM 36 C LIG 1 11.436 -1.690 -1.504 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.540 -2.739 -1.699 0.00 0.00 +0.001 A ATOM 38 C LIG 1 9.164 -2.489 -1.735 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11