REMARK Name = BDB002389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.555 1.127 1.365 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.121 2.299 -0.678 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.415 1.933 0.629 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.378 1.649 0.781 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.029 2.337 -1.110 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.360 2.464 -1.586 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -2.165 0.647 -3.075 0.00 0.00 +0.230 C ATOM 8 N LIG 1 -1.815 1.086 -1.815 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.566 0.376 -1.124 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -2.354 1.412 -4.021 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.350 -0.886 -3.194 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -1.006 -1.599 -3.101 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 -4.163 -2.010 -4.363 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -2.959 -1.205 -4.505 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 -3.200 -0.315 -4.956 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -2.462 3.371 -0.987 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -1.919 4.776 -0.700 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.675 3.490 -1.918 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 0.276 -0.341 0.962 0.00 0.00 +0.234 C ATOM 20 N LIG 1 1.162 -1.322 1.289 0.00 0.00 -0.307 N ATOM 21 H LIG 1 0.881 -2.221 0.914 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -0.779 -0.657 0.395 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 2.591 -1.174 1.554 0.00 0.00 +0.103 C ATOM 24 C LIG 1 3.370 -1.607 0.326 0.00 0.00 -0.024 A ATOM 25 C LIG 1 4.040 -2.845 0.276 0.00 0.00 -0.042 A ATOM 26 C LIG 1 4.727 -3.211 -0.893 0.00 0.00 +0.004 A ATOM 27 C LIG 1 4.730 -2.375 -2.009 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.057 -1.159 -1.967 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.105 -3.764 1.471 0.00 0.00 +0.035 C ATOM 30 C LIG 1 3.039 -3.469 2.521 0.00 0.00 +0.007 C ATOM 31 C LIG 1 3.383 -0.775 -0.809 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.974 -1.973 2.808 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 0.444 1.348 2.879 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 -0.908 0.947 3.482 0.00 0.00 +0.017 C BRANCH 34 35 ATOM 35 C LIG 1 -0.941 1.213 4.987 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 N LIG 1 -2.231 0.815 5.533 0.00 0.00 -0.330 NA ATOM 37 H LIG 1 -2.236 0.966 6.541 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -2.376 -0.185 5.395 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 12