REMARK Name = BDB038581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.022 -0.884 1.058 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.763 -0.288 0.915 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.818 -0.839 0.057 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.083 -1.974 -0.616 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.272 -2.602 -0.466 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.260 -2.068 0.356 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.574 -0.206 -0.141 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.443 -0.689 -0.965 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.537 -1.694 -1.644 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.534 0.292 -0.900 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.143 1.322 -0.058 0.00 0.00 +0.018 A ATOM 12 C LIG 1 1.999 2.371 0.179 0.00 0.00 +0.129 A ATOM 13 C LIG 1 3.251 2.386 -0.437 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.646 1.338 -1.301 0.00 0.00 -0.030 A ATOM 15 F LIG 1 1.642 3.367 0.998 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.767 0.268 -1.531 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -0.223 1.069 0.468 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.011 1.364 -1.946 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.050 1.113 -0.950 0.00 0.00 -0.312 NA ATOM 20 H LIG 1 5.876 0.205 -0.518 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.378 1.113 -1.563 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 C LIG 1 8.441 0.907 -0.491 0.00 0.00 +0.003 C ATOM 23 C LIG 1 8.568 -0.512 0.130 0.00 0.00 +0.005 C ATOM 24 C LIG 1 10.093 -0.285 0.154 0.00 0.00 +0.001 C ATOM 25 C LIG 1 9.891 0.708 -1.008 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.491 1.072 1.758 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -5.070 -0.274 1.905 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.671 -1.047 2.918 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -6.646 -0.509 3.764 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.039 0.821 3.622 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.460 1.609 2.625 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -5.989 0.985 -1.335 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -5.135 1.888 -0.612 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.926 1.960 0.743 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.094 2.957 0.979 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -3.731 3.514 -0.224 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -4.366 2.864 -1.169 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -8.034 1.376 4.493 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.848 1.816 5.193 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -3.516 -3.878 -1.236 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -2.421 -4.916 -1.336 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.634 -5.194 -0.501 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9