REMARK Name = BDB006398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.734 -2.382 -3.105 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.390 -1.837 -1.762 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.116 -0.842 -1.037 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.445 -0.617 0.167 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.903 0.324 1.106 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.072 1.038 0.819 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.772 0.816 -0.368 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.661 -1.451 0.175 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.292 -0.109 -1.306 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.699 -2.204 -0.984 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.772 -3.198 -1.274 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.021 1.559 -0.693 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.797 1.941 0.382 0.00 0.00 -0.307 N ATOM 14 H LIG 1 4.606 1.534 1.286 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.330 1.770 -1.860 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.095 2.546 0.191 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 7.188 1.508 0.259 0.00 0.00 -0.028 A ATOM 18 C LIG 1 7.844 1.234 1.468 0.00 0.00 +0.038 A ATOM 19 C LIG 1 8.840 0.246 1.513 0.00 0.00 +0.127 A ATOM 20 C LIG 1 9.185 -0.476 0.364 0.00 0.00 +0.033 A ATOM 21 C LIG 1 8.525 -0.210 -0.835 0.00 0.00 +0.003 A ATOM 22 C LIG 1 7.532 0.771 -0.885 0.00 0.00 +0.005 A BRANCH 19 23 ATOM 23 N LIG 1 9.522 -0.036 2.782 0.00 0.00 +0.056 N ATOM 24 O LIG 1 10.440 -0.870 2.772 0.00 0.00 -0.126 OA ATOM 25 O LIG 1 9.139 0.574 3.791 0.00 0.00 -0.126 OA ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.615 -1.555 1.281 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -2.941 -0.893 0.988 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.135 -1.584 1.236 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.373 -0.982 0.993 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.452 0.331 0.504 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.257 1.026 0.276 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.018 0.425 0.517 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -6.756 0.964 0.252 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.634 0.543 -0.766 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -8.903 1.123 -0.913 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -9.301 2.156 -0.067 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.438 2.605 0.929 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.181 2.013 1.089 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.285 -0.527 -1.721 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -7.968 -1.500 -1.979 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -6.139 -0.258 -2.366 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -6.010 -1.014 -2.974 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9