REMARK Name = BDB010690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.784 -0.025 0.551 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.489 -0.145 0.075 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.236 -0.830 1.031 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.634 -0.907 2.109 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.313 -1.418 3.306 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.950 -1.841 3.353 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -1.869 -1.833 2.358 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.526 -1.345 1.148 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.863 -0.409 1.802 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.542 -1.884 -0.740 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.451 -0.423 -1.197 0.00 0.00 +0.089 C ATOM 12 N LIG 1 2.801 0.486 -0.198 0.00 0.00 -0.296 N ATOM 13 C LIG 1 3.756 1.334 0.568 0.00 0.00 +0.125 C ATOM 14 C LIG 1 5.107 0.647 0.795 0.00 0.00 +0.128 C ATOM 15 N LIG 1 5.785 0.364 -0.510 0.00 0.00 -0.178 NA ATOM 16 C LIG 1 4.838 0.116 -1.641 0.00 0.00 +0.131 C BRANCH 15 17 ATOM 17 S LIG 1 7.153 -0.626 -0.403 0.00 0.00 +0.029 S ATOM 18 O LIG 1 6.755 -1.979 -0.726 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 7.841 -0.311 0.830 0.00 0.00 -0.158 OA ATOM 20 C LIG 1 8.144 0.005 -1.741 0.00 0.00 +0.215 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 6 21 ATOM 21 C LIG 1 -1.431 -2.400 4.636 0.00 0.00 +0.220 A ATOM 22 N LIG 1 -2.702 -2.826 4.723 0.00 0.00 -0.269 N ATOM 23 H LIG 1 -3.396 -2.807 3.996 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -2.878 -3.277 5.971 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -3.912 -3.742 6.423 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -1.700 -3.127 6.658 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -0.768 -2.542 5.738 0.00 0.00 -0.051 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 N LIG 1 -2.437 -1.360 0.102 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.004 -1.595 -0.783 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.739 -2.007 0.294 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -3.601 -3.518 0.110 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.729 -1.373 -0.694 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -6.170 -1.939 -0.845 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.117 -1.467 -2.314 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -4.581 -1.593 -2.228 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 -0.004 0.413 -1.168 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -0.504 1.875 -1.141 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.586 2.894 -0.801 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.116 4.330 -1.059 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.353 4.596 -0.682 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -2.237 4.750 -1.923 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -1.896 3.523 0.264 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.754 2.093 -0.269 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8