REMARK Name = BDB034076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.226 -1.302 0.773 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -1.190 -0.908 -0.158 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.134 -0.976 1.556 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.085 -1.172 2.766 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.093 -0.457 0.762 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 0.697 -0.037 -0.594 0.00 0.00 -0.304 N ATOM 7 H LIG 1 0.046 0.750 -0.648 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 0.826 -0.732 -1.760 0.00 0.00 +0.211 C ATOM 9 O LIG 1 0.132 -0.426 -2.730 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 1.787 -1.887 -1.793 0.00 0.00 +0.109 C ENDBRANCH 5 6 BRANCH 5 11 ATOM 11 C LIG 1 1.751 0.690 1.542 0.00 0.00 +0.094 C BRANCH 11 12 ATOM 12 C LIG 1 3.163 0.914 1.089 0.00 0.00 +0.082 A ATOM 13 S LIG 1 4.476 0.300 2.012 0.00 0.00 -0.072 S ATOM 14 C LIG 1 5.586 0.956 0.872 0.00 0.00 +0.039 A ATOM 15 C LIG 1 4.872 1.593 -0.141 0.00 0.00 +0.078 A ATOM 16 C LIG 1 5.585 2.204 -1.189 0.00 0.00 +0.029 A ATOM 17 C LIG 1 6.985 2.164 -1.195 0.00 0.00 +0.006 A ATOM 18 C LIG 1 7.697 1.518 -0.177 0.00 0.00 -0.044 A ATOM 19 C LIG 1 6.991 0.907 0.875 0.00 0.00 +0.021 A ATOM 20 N LIG 1 3.494 1.560 -0.006 0.00 0.00 -0.244 NA BRANCH 18 21 ATOM 21 C LIG 1 9.217 1.508 -0.217 0.00 0.00 +0.013 C ATOM 22 C LIG 1 9.802 2.350 0.918 0.00 0.00 +0.012 C ATOM 23 C LIG 1 9.783 0.087 -0.190 0.00 0.00 +0.012 C ENDBRANCH 18 21 ENDBRANCH 11 12 ENDBRANCH 5 11 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -2.552 -1.641 1.304 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -3.195 -0.342 1.862 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -3.752 0.567 1.003 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -3.972 1.438 1.474 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -3.187 -0.052 3.058 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.914 0.518 -0.450 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -2.596 0.905 -1.145 0.00 0.00 +0.231 C ATOM 31 O LIG 1 -1.635 1.404 -0.565 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 -2.513 0.611 -2.476 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -3.130 -0.056 -2.919 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -1.573 0.651 -2.876 0.00 0.00 +0.145 HD ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C LIG 1 -5.036 1.462 -0.911 0.00 0.00 +0.032 C BRANCH 35 36 ATOM 36 C LIG 1 -6.417 0.995 -0.439 0.00 0.00 +0.003 C BRANCH 36 37 ATOM 37 C LIG 1 -7.538 1.990 -0.757 0.00 0.00 +0.015 C BRANCH 37 38 ATOM 38 C LIG 1 -7.763 2.200 -2.255 0.00 0.00 +0.077 C BRANCH 38 39 ATOM 39 N LIG 1 -8.933 3.041 -2.473 0.00 0.00 -0.330 NA ATOM 40 H LIG 1 -8.806 3.942 -2.016 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -9.037 3.235 -3.469 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 42 ATOM 42 C LIG 1 -2.566 -2.811 2.322 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -4.012 -3.229 2.638 0.00 0.00 +0.010 C BRANCH 42 45 ATOM 44 C LIG 1 -2.163 -4.646 0.532 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -1.745 -4.041 1.865 0.00 0.00 +0.002 C ENDBRANCH 42 45 ENDBRANCH 24 42 ENDBRANCH 1 24 TORSDOF 16