REMARK Name = BDB056821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.787 -1.459 -1.321 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.512 -0.612 -1.571 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.755 -1.141 -0.828 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.885 -0.205 -0.941 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.696 0.004 0.171 0.00 0.00 +0.218 C ATOM 6 O LIG 1 3.535 -0.612 1.225 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 3.014 0.530 -2.199 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.334 -0.190 -3.352 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.855 -0.468 -3.077 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.788 1.049 0.029 0.00 0.00 +0.128 C BRANCH 10 11 ATOM 11 C LIG 1 5.595 1.250 1.319 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 O LIG 1 6.298 2.500 1.172 0.00 0.00 -0.378 OA ATOM 13 C LIG 1 6.690 3.078 2.411 0.00 0.00 +0.194 C ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 6.556 0.068 1.642 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 7.496 -0.384 0.604 0.00 0.00 -0.317 NA ATOM 16 H LIG 1 6.988 -0.710 -0.214 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 8.459 0.633 0.214 0.00 0.00 +0.101 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 19 ATOM 18 C LIG 1 -2.710 0.239 -1.964 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -1.968 -0.954 -2.199 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -2.316 -1.720 -3.346 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.361 -1.367 -4.202 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -4.093 -0.222 -3.948 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -3.764 0.564 -2.851 0.00 0.00 +0.131 A ATOM 24 F LIG 1 -4.483 1.682 -2.655 0.00 0.00 -0.205 F BRANCH 18 27 ATOM 25 C LIG 1 -3.039 2.080 1.341 0.00 0.00 -0.047 A ATOM 26 C LIG 1 -3.241 1.158 0.301 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -2.464 1.192 -0.870 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -1.519 2.219 -1.007 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -1.312 3.144 0.018 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -2.065 3.071 1.189 0.00 0.00 +0.003 A BRANCH 25 32 ATOM 31 C LIG 1 -5.251 2.658 2.378 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.887 2.017 2.585 0.00 0.00 +0.032 C ENDBRANCH 25 32 ENDBRANCH 18 27 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 O LIG 1 -0.441 -2.810 -1.702 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -1.239 -3.356 -1.598 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -1.125 -1.558 0.196 0.00 0.00 +0.041 C BRANCH 35 36 ATOM 36 C LIG 1 -2.410 -2.329 0.538 0.00 0.00 +0.022 C BRANCH 36 37 ATOM 37 C LIG 1 -2.673 -2.308 2.044 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 -3.869 -3.039 2.385 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.822 -4.016 2.638 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -5.118 -2.507 2.285 0.00 0.00 +0.400 C ATOM 41 O LIG 1 -5.377 -1.365 1.940 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.028 -3.453 2.621 0.00 0.00 -0.454 OA ATOM 43 C LIG 1 -7.381 -3.002 2.548 0.00 0.00 +0.282 C ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15