REMARK Name = BDB023689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 0.029 1.083 0.00 0.00 +0.109 C ATOM 2 N LIG 1 1.000 0.022 -0.058 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.477 -0.264 -0.893 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.699 1.311 -0.132 0.00 0.00 +0.134 C ATOM 5 C LIG 1 1.092 2.165 -1.246 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.297 1.897 1.259 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.673 2.966 1.720 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.381 1.055 1.874 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.278 -0.450 -0.584 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.104 -0.622 0.773 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -0.812 -1.069 1.314 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.062 -1.350 2.796 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -2.560 -1.613 2.861 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.115 -0.645 1.819 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -1.313 -0.583 -1.352 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -3.089 -1.357 4.149 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -2.576 -1.879 4.790 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.643 -0.043 -1.169 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -7.232 -3.679 -0.643 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -6.046 -2.849 -0.950 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -5.028 -3.362 -1.648 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -4.102 -2.345 -1.769 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -4.556 -1.229 -1.128 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -5.797 -1.504 -0.599 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -4.236 1.270 -0.598 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -3.173 2.369 -0.455 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.355 1.813 -1.503 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 3.203 1.125 -0.310 0.00 0.00 -0.016 A ATOM 29 C LIG 1 4.084 2.203 -0.113 0.00 0.00 +0.007 A ATOM 30 C LIG 1 5.464 2.057 -0.298 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.004 0.830 -0.695 0.00 0.00 -0.010 A ATOM 32 C LIG 1 5.138 -0.248 -0.902 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.758 -0.101 -0.717 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 7.444 0.664 -0.879 0.00 0.00 +0.042 A ATOM 35 C LIG 1 8.337 -0.194 -0.250 0.00 0.00 +0.053 A ATOM 36 C LIG 1 8.031 -1.166 0.833 0.00 0.00 +0.067 C ATOM 37 N LIG 1 9.649 -0.107 -0.696 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 9.735 0.806 -1.637 0.00 0.00 +0.156 A ATOM 39 S LIG 1 8.281 1.606 -2.050 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7