REMARK Name = BDB001287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.361 -1.215 0.968 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.567 -1.733 0.611 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -2.243 -0.591 2.178 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.941 -0.313 2.564 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.229 -0.486 1.698 0.00 0.00 +0.115 C ATOM 6 C LIG 1 1.459 0.272 2.206 0.00 0.00 +0.040 C ATOM 7 C LIG 1 1.801 -0.154 3.645 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.558 -0.370 4.516 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.711 0.215 3.905 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -3.222 -0.298 2.861 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.641 -1.658 0.426 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.435 -2.943 -0.419 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.001 -4.199 -1.899 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -2.169 -2.936 -1.182 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.201 -2.179 -1.865 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.406 -0.519 -0.288 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -3.970 -0.100 -1.711 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -2.588 0.582 -1.775 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -2.677 2.099 -1.895 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -3.431 2.524 -3.154 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.553 1.560 -3.541 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.072 0.789 -2.334 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.652 0.222 1.217 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 3.088 -1.174 0.800 0.00 0.00 -0.016 A ATOM 25 C LIG 1 4.011 -1.916 1.554 0.00 0.00 +0.044 A ATOM 26 C LIG 1 4.378 -3.196 1.153 0.00 0.00 +0.124 A ATOM 27 F LIG 1 5.258 -3.889 1.887 0.00 0.00 -0.205 F ATOM 28 C LIG 1 3.845 -3.768 0.004 0.00 0.00 +0.038 A ATOM 29 C LIG 1 2.932 -3.046 -0.760 0.00 0.00 +0.003 A ATOM 30 C LIG 1 2.560 -1.757 -0.367 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 3.787 0.893 1.787 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 3.855 2.291 1.515 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 C LIG 1 4.521 2.549 0.168 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 4.626 4.043 -0.118 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 O LIG 1 5.364 4.305 -1.310 0.00 0.00 -0.383 OA ATOM 36 C LIG 1 4.622 4.076 -2.501 0.00 0.00 +0.193 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12