REMARK Name = BDB011723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.046 -0.238 -0.919 0.00 0.00 +0.178 C ATOM 2 C LIG 1 0.903 -1.219 -1.114 0.00 0.00 +0.242 C ATOM 3 O LIG 1 1.143 -2.434 -1.050 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.395 -0.731 -1.298 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.758 0.330 -2.249 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.121 1.247 -2.890 0.00 0.00 +0.073 A ATOM 7 C LIG 1 -0.348 2.067 -3.944 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -1.679 2.089 -4.330 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.570 1.278 -3.663 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.487 1.505 -2.525 0.00 0.00 -0.199 N ATOM 11 C LIG 1 -2.111 0.420 -2.656 0.00 0.00 +0.025 A ATOM 12 C LIG 1 2.372 0.372 -2.254 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.470 -0.932 0.980 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.189 -0.986 -0.371 0.00 0.00 -0.301 N ATOM 15 H LIG 1 3.357 -1.877 -0.826 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 2.971 -0.083 1.720 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.538 -1.944 1.479 0.00 0.00 +0.137 C ATOM 18 C LIG 1 4.156 -3.385 1.153 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 6.041 -1.957 3.393 0.00 0.00 +0.101 C ATOM 20 N LIG 1 4.663 -1.811 2.948 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 4.323 -0.877 3.205 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 1.891 3.035 -1.850 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.304 3.011 -1.526 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 1.365 4.090 -2.692 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 0.992 3.130 -0.315 0.00 0.00 +0.109 A ATOM 26 C LIG 1 1.667 2.986 0.901 0.00 0.00 +0.029 A ATOM 27 C LIG 1 0.967 3.127 2.100 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -0.396 3.428 2.083 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.063 3.595 0.869 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.368 3.459 -0.333 0.00 0.00 +0.029 A ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 31 ATOM 31 C LIG 1 -1.432 -1.694 -0.839 0.00 0.00 +0.149 C BRANCH 31 32 ATOM 32 C LIG 1 -2.470 -1.159 0.155 0.00 0.00 -0.019 A ATOM 33 C LIG 1 -3.876 -1.403 -0.051 0.00 0.00 -0.013 A ATOM 34 C LIG 1 -4.811 -0.824 0.847 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -6.193 -1.003 0.663 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.686 -1.769 -0.388 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.800 -2.372 -1.265 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.365 -0.074 1.936 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -3.008 0.081 2.184 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -4.423 -2.195 -1.096 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -2.052 -0.481 1.330 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -0.607 -0.329 1.723 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7