REMARK Name = BDB008121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.250 -0.932 0.064 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.879 -0.314 0.560 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.784 0.297 1.367 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.202 -1.927 -0.659 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.567 -0.213 0.408 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.665 -1.165 0.279 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.834 -1.544 -0.646 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.054 -1.935 1.349 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -2.592 -1.831 2.478 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.063 -2.977 1.040 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.292 -2.683 0.418 0.00 0.00 -0.038 A ATOM 12 C LIG 1 -5.701 -1.283 0.052 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -6.165 -3.744 0.132 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.840 -5.056 0.486 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.635 -5.329 1.131 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.748 -4.292 1.410 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -1.728 0.984 -0.546 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 -5.484 3.121 -0.200 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -5.032 2.677 -1.440 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.816 1.991 -1.543 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.035 1.733 -0.409 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.481 2.205 0.830 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.696 2.889 0.929 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -6.644 3.798 0.047 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -7.390 5.184 -1.797 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -7.609 3.911 -0.997 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 2.215 -0.862 0.329 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 2.947 -0.880 1.680 0.00 0.00 +0.234 C ATOM 29 N LIG 1 4.016 -1.745 1.740 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.298 -2.254 0.913 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 2.619 -0.138 2.605 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 4.924 -1.760 2.865 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 6.191 -1.023 2.518 0.00 0.00 -0.030 A ATOM 34 C LIG 1 6.243 0.374 2.620 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.402 1.067 2.267 0.00 0.00 +0.005 A ATOM 36 C LIG 1 8.532 0.380 1.801 0.00 0.00 -0.034 A ATOM 37 C LIG 1 8.474 -1.015 1.687 0.00 0.00 +0.005 A ATOM 38 C LIG 1 7.314 -1.710 2.040 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.780 1.136 1.425 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 9.572 1.944 0.230 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 9.260 1.339 -0.528 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 10.462 2.341 -0.063 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 3.022 -0.003 -0.659 0.00 0.00 +0.068 C BRANCH 43 44 ATOM 44 C LIG 1 2.372 0.132 -2.010 0.00 0.00 -0.027 A ATOM 45 C LIG 1 1.726 1.308 -2.380 0.00 0.00 +0.114 A ATOM 46 N LIG 1 1.085 1.488 -3.557 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 1.092 0.444 -4.413 0.00 0.00 +0.111 A ATOM 48 C LIG 1 1.707 -0.767 -4.146 0.00 0.00 +0.020 A ATOM 49 C LIG 1 2.355 -0.924 -2.924 0.00 0.00 +0.006 A ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 2 27 TORSDOF 15