REMARK Name = BDB000337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.137 0.671 -1.850 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -3.450 0.976 -1.231 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -4.293 1.803 -2.251 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -4.356 1.295 -3.619 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -5.320 1.091 -3.887 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -3.520 0.110 -3.826 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -2.128 0.251 -3.200 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.128 -0.092 -3.831 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 1.408 0.107 0.427 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.189 -0.398 0.880 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.983 -0.222 0.136 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.959 0.474 -1.073 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.272 0.955 -1.536 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.446 0.779 -0.791 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 2.468 -0.144 1.251 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 3.744 0.408 0.921 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 4.519 -0.547 0.014 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 5.870 0.025 -0.397 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.663 0.391 0.727 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.360 -0.692 1.347 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 9.778 -0.207 0.715 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.642 -1.033 0.623 0.00 0.00 +0.020 A ATOM 23 C LIG 1 8.698 -2.192 -0.172 0.00 0.00 +0.009 A ATOM 24 C LIG 1 9.860 -2.527 -0.863 0.00 0.00 +0.001 A ATOM 25 C LIG 1 10.981 -1.709 -0.767 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.942 -0.555 0.020 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 10.695 1.863 1.463 0.00 0.00 +0.277 C ATOM 28 O LIG 1 9.660 0.892 1.525 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -3.430 1.819 0.080 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.416 1.026 1.272 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.583 0.505 1.755 0.00 0.00 +0.123 A ATOM 32 C LIG 1 -5.824 0.526 1.114 0.00 0.00 +0.072 A ATOM 33 C LIG 1 -6.949 -0.095 1.685 0.00 0.00 +0.082 A ATOM 34 N LIG 1 -8.221 -0.098 1.044 0.00 0.00 -0.255 N ATOM 35 C LIG 1 -9.252 -0.877 1.549 0.00 0.00 +0.258 C ATOM 36 C LIG 1 -8.887 -1.733 2.757 0.00 0.00 +0.325 C ATOM 37 O LIG 1 -7.837 -1.312 3.604 0.00 0.00 -0.481 OA ATOM 38 O LIG 1 -10.369 -0.940 1.034 0.00 0.00 -0.271 OA ATOM 39 C LIG 1 -6.807 -0.717 2.931 0.00 0.00 +0.143 A ATOM 40 C LIG 1 -5.578 -0.715 3.591 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -4.468 -0.118 2.996 0.00 0.00 +0.049 A BRANCH 34 42 ATOM 42 C LIG 1 -8.442 0.595 -0.225 0.00 0.00 +0.234 C BRANCH 42 43 ATOM 43 C LIG 1 -7.946 -0.179 -1.440 0.00 0.00 +0.323 C ATOM 44 O LIG 1 -7.800 0.289 -2.560 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -7.688 -1.484 -1.221 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 -7.478 -1.855 -2.103 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15