REMARK Name = BDB012136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.945 -0.717 0.761 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.766 -0.509 0.057 0.00 0.00 -0.009 A ATOM 3 C LIG 1 -0.022 -1.582 -0.680 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.331 0.878 0.122 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -1.211 1.663 0.854 0.00 0.00 +0.029 A ATOM 6 S LIG 1 -2.514 0.740 1.463 0.00 0.00 -0.073 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.150 3.062 1.157 0.00 0.00 -0.034 C ATOM 8 C LIG 1 -1.948 4.113 0.414 0.00 0.00 +0.051 C ATOM 9 C LIG 1 -1.911 5.489 1.098 0.00 0.00 +0.089 C ATOM 10 N LIG 1 -0.588 5.877 1.610 0.00 0.00 -0.301 NA ATOM 11 C LIG 1 0.371 6.100 0.526 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -0.099 4.868 2.559 0.00 0.00 +0.111 C ATOM 13 C LIG 1 -0.316 3.439 2.148 0.00 0.00 -0.007 C ENDBRANCH 5 7 BRANCH 4 14 ATOM 14 C LIG 1 0.873 1.437 -0.498 0.00 0.00 +0.246 C ATOM 15 N LIG 1 2.013 0.714 -0.232 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.967 0.058 0.538 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 0.866 2.461 -1.172 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 3.316 1.218 -0.592 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 C LIG 1 4.231 0.057 -0.837 0.00 0.00 +0.037 A ATOM 20 C LIG 1 4.955 -0.455 0.371 0.00 0.00 +0.254 A ATOM 21 O LIG 1 4.752 -0.000 1.493 0.00 0.00 -0.268 OA ATOM 22 N LIG 1 5.847 -1.476 0.166 0.00 0.00 -0.326 N ATOM 23 H LIG 1 6.327 -1.804 0.995 0.00 0.00 +0.169 HD ATOM 24 C LIG 1 6.095 -2.059 -1.052 0.00 0.00 +0.016 A ATOM 25 C LIG 1 7.097 -3.171 -1.085 0.00 0.00 +0.063 C ATOM 26 C LIG 1 5.436 -1.616 -2.132 0.00 0.00 +0.024 A ATOM 27 C LIG 1 4.476 -0.526 -2.032 0.00 0.00 -0.039 A ATOM 28 C LIG 1 3.810 -0.148 -3.327 0.00 0.00 +0.044 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 4 14 BRANCH 1 29 ATOM 29 N LIG 1 -2.608 -1.920 0.881 0.00 0.00 -0.321 N BRANCH 29 30 ATOM 30 C LIG 1 -3.478 -2.287 -0.269 0.00 0.00 +0.078 C ATOM 31 C LIG 1 -3.383 -3.793 -0.564 0.00 0.00 +0.050 C ATOM 32 C LIG 1 -4.697 -4.341 -1.105 0.00 0.00 +0.161 C ATOM 33 O LIG 1 -5.295 -3.391 -1.978 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -5.762 -2.223 -1.301 0.00 0.00 +0.161 C ATOM 35 C LIG 1 -4.930 -1.848 -0.077 0.00 0.00 +0.050 C ENDBRANCH 29 30 BRANCH 29 37 ATOM 36 C LIG 1 -1.865 -2.648 3.123 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -3.055 -2.338 2.224 0.00 0.00 +0.102 C ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 7