REMARK Name = BDB008125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.150 1.326 -0.244 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.042 1.658 0.502 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.134 1.655 1.516 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.106 1.158 -1.459 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.303 1.760 -0.052 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C LIG 1 2.276 1.207 1.007 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.550 0.960 0.544 0.00 0.00 -0.310 N ATOM 8 H LIG 1 3.699 0.873 -0.453 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.946 1.059 2.183 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 4.578 0.419 1.404 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 4.813 -1.036 1.102 0.00 0.00 -0.030 A ATOM 12 C LIG 1 4.017 -2.019 1.703 0.00 0.00 +0.005 A ATOM 13 C LIG 1 4.224 -3.373 1.424 0.00 0.00 +0.005 A ATOM 14 C LIG 1 5.232 -3.770 0.536 0.00 0.00 -0.034 A ATOM 15 C LIG 1 6.013 -2.782 -0.083 0.00 0.00 +0.005 A ATOM 16 C LIG 1 5.809 -1.429 0.200 0.00 0.00 +0.005 A BRANCH 14 17 ATOM 17 C LIG 1 5.445 -5.229 0.220 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 6.841 -5.622 0.383 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 6.915 -6.630 0.274 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 7.126 -5.414 1.339 0.00 0.00 +0.119 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 1.696 3.216 -0.357 0.00 0.00 +0.068 C BRANCH 21 22 ATOM 22 C LIG 1 0.867 3.877 -1.427 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.025 3.666 -2.853 0.00 0.00 -0.008 A ATOM 24 C LIG 1 0.106 4.421 -3.590 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.067 4.374 -4.998 0.00 0.00 +0.015 A ATOM 26 C LIG 1 0.967 3.550 -5.676 0.00 0.00 +0.001 A ATOM 27 C LIG 1 1.889 2.791 -4.973 0.00 0.00 +0.001 A ATOM 28 S LIG 1 -0.906 5.363 -2.565 0.00 0.00 -0.096 S ATOM 29 C LIG 1 1.927 2.842 -3.576 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -0.146 4.778 -1.160 0.00 0.00 +0.050 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -2.459 1.379 0.566 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -2.217 0.991 1.967 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.035 -0.001 2.088 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.954 1.471 3.028 0.00 0.00 +0.253 C ATOM 35 O LIG 1 -3.363 0.646 3.848 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.221 2.895 3.136 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -4.336 3.507 3.675 0.00 0.00 +0.044 A ATOM 38 C LIG 1 -4.250 4.925 3.672 0.00 0.00 +0.031 A ATOM 39 C LIG 1 -3.045 5.361 3.172 0.00 0.00 +0.048 A ATOM 40 S LIG 1 -2.030 4.061 2.717 0.00 0.00 -0.090 S BRANCH 37 41 ATOM 41 N LIG 1 -5.413 2.843 4.155 0.00 0.00 -0.357 N ATOM 42 H LIG 1 -6.044 3.306 4.803 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -5.298 1.855 4.398 0.00 0.00 +0.142 HD ENDBRANCH 37 41 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 44 ATOM 44 C LIG 1 -3.611 0.593 -0.087 0.00 0.00 +0.067 C BRANCH 44 48 ATOM 45 C LIG 1 -3.196 -3.717 -0.126 0.00 0.00 +0.121 A ATOM 46 C LIG 1 -2.745 -2.957 -1.201 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -2.874 -1.563 -1.181 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -3.455 -0.910 -0.087 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.896 -1.678 0.995 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -3.763 -3.068 0.973 0.00 0.00 +0.046 A BRANCH 45 51 ATOM 51 O LIG 1 -3.148 -5.077 -0.016 0.00 0.00 -0.492 OA BRANCH 51 53 ATOM 52 C LIG 1 -3.972 -6.005 -2.106 0.00 0.00 +0.048 C ATOM 53 C LIG 1 -2.791 -5.851 -1.160 0.00 0.00 +0.225 C ENDBRANCH 51 53 ENDBRANCH 45 51 ENDBRANCH 44 48 ENDBRANCH 31 44 ENDBRANCH 1 31 TORSDOF 16