REMARK Name = BDB051587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.631 0.693 -0.715 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -0.995 1.009 0.001 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.316 1.118 -1.981 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.043 1.273 -2.212 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.096 0.737 -1.340 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.366 0.368 -2.121 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.906 1.607 -2.868 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.805 2.540 -3.376 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.456 1.844 -3.490 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.170 1.346 -2.833 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.032 0.507 -0.299 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.696 1.894 -0.064 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -5.496 1.915 -1.683 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -5.150 1.962 -0.264 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -5.483 2.852 0.108 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.023 -0.427 0.933 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.334 -1.052 1.452 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.251 -1.583 0.344 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.489 -2.269 0.919 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.242 -1.354 1.880 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.334 -0.844 2.995 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.090 -0.151 2.440 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.470 -0.255 -1.232 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 3.092 -1.648 -0.748 0.00 0.00 -0.016 A ATOM 25 C LIG 1 3.261 -2.748 -1.606 0.00 0.00 +0.047 A ATOM 26 C LIG 1 2.916 -4.029 -1.182 0.00 0.00 +0.159 A ATOM 27 F LIG 1 3.092 -5.064 -2.015 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.398 -4.235 0.090 0.00 0.00 +0.158 A ATOM 29 F LIG 1 2.070 -5.469 0.495 0.00 0.00 -0.202 F ATOM 30 C LIG 1 2.217 -3.162 0.954 0.00 0.00 +0.041 A ATOM 31 C LIG 1 2.562 -1.873 0.537 0.00 0.00 +0.009 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.721 0.613 -0.119 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 5.105 0.870 0.136 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.833 -0.326 0.760 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 7.218 -0.039 1.071 0.00 0.00 -0.279 N ATOM 36 H LIG 1 7.951 -0.340 0.442 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 7.663 0.655 2.156 0.00 0.00 +0.400 C ATOM 38 O LIG 1 8.854 0.876 2.332 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 6.660 1.058 2.973 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 7.103 1.783 4.120 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12