REMARK Name = BDB038566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.379 1.795 0.713 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.293 0.931 0.909 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.453 0.612 -0.154 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.670 1.123 -1.378 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.699 1.976 -1.597 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.553 2.337 -0.561 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.358 -0.259 0.030 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.502 -0.681 -0.986 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.519 -0.473 -2.184 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.516 -1.531 -0.349 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.240 -1.592 1.008 0.00 0.00 +0.018 A ATOM 12 C LIG 1 2.054 -2.327 1.837 0.00 0.00 +0.129 A ATOM 13 C LIG 1 3.151 -3.002 1.300 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.430 -2.941 -0.085 0.00 0.00 -0.030 A ATOM 15 F LIG 1 1.799 -2.393 3.149 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.591 -2.188 -0.923 0.00 0.00 +0.018 A ATOM 17 C LIG 1 0.029 -0.793 1.324 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 4.629 -3.663 -0.654 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 5.714 -2.767 -1.057 0.00 0.00 -0.309 NA ATOM 20 H LIG 1 5.338 -2.042 -1.669 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 6.383 -2.134 0.093 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 7.648 -1.405 -0.396 0.00 0.00 +0.078 C ATOM 23 C LIG 1 8.415 -0.623 0.705 0.00 0.00 +0.036 C ATOM 24 C LIG 1 8.626 0.505 -0.323 0.00 0.00 +0.006 C ATOM 25 C LIG 1 7.397 -0.030 -1.081 0.00 0.00 +0.036 C BRANCH 22 26 ATOM 26 O LIG 1 8.458 -2.327 -1.169 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 7.790 -2.836 -1.671 0.00 0.00 +0.210 HD ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -5.713 1.905 1.727 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -4.311 2.108 1.817 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -3.791 2.651 3.013 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -4.626 2.985 4.081 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -5.993 2.791 3.964 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -6.794 3.117 4.986 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.542 2.264 2.804 0.00 0.00 +0.050 A BRANCH 28 37 ATOM 35 C LIG 1 -5.463 -1.006 0.546 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -6.225 0.096 0.023 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -6.365 1.362 0.536 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -7.218 2.019 -0.230 0.00 0.00 -0.129 NA ATOM 39 N LIG 1 -7.601 1.199 -1.264 0.00 0.00 -0.138 NA ATOM 40 C LIG 1 -6.996 0.048 -1.099 0.00 0.00 +0.225 A ENDBRANCH 28 37 ENDBRANCH 1 29 BRANCH 5 41 ATOM 41 C LIG 1 -2.892 2.530 -2.987 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.176 2.267 -3.742 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.910 1.589 -4.170 0.00 0.00 +0.010 C ENDBRANCH 5 41 TORSDOF 9