REMARK Name = BDB025505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.887 0.091 0.931 0.00 0.00 +0.257 C ATOM 2 N LIG 1 -0.479 0.191 0.900 0.00 0.00 -0.185 N ATOM 3 C LIG 1 0.404 0.180 1.988 0.00 0.00 +0.126 A ATOM 4 C LIG 1 1.668 0.247 1.461 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.013 0.266 2.087 0.00 0.00 +0.057 C ATOM 6 C LIG 1 4.052 0.808 1.087 0.00 0.00 +0.114 C ATOM 7 N LIG 1 3.926 0.098 -0.236 0.00 0.00 -0.175 NA ATOM 8 C LIG 1 2.615 0.411 -0.925 0.00 0.00 +0.166 C ATOM 9 C LIG 1 1.488 0.302 0.062 0.00 0.00 +0.084 A ATOM 10 N LIG 1 0.199 0.282 -0.287 0.00 0.00 -0.166 NA ATOM 11 O LIG 1 -2.451 -0.096 2.009 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 12 C LIG 1 -7.660 -0.122 -0.531 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.379 0.650 -0.357 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -5.118 0.015 -0.414 0.00 0.00 +0.034 A ATOM 15 N LIG 1 -5.038 -1.356 -0.719 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -5.830 -1.871 -0.345 0.00 0.00 +0.146 HD ATOM 17 C LIG 1 -3.767 -2.012 -0.459 0.00 0.00 +0.102 C ATOM 18 C LIG 1 -2.632 -1.208 -1.070 0.00 0.00 +0.036 C ATOM 19 C LIG 1 -2.569 0.183 -0.429 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -3.954 0.805 -0.315 0.00 0.00 -0.014 A ATOM 21 C LIG 1 -4.056 2.188 -0.087 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -5.301 2.797 0.017 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.456 2.034 -0.122 0.00 0.00 +0.005 A ENDBRANCH 1 19 BRANCH 3 24 ATOM 24 N LIG 1 0.002 0.122 3.278 0.00 0.00 -0.343 N ATOM 25 H LIG 1 -0.983 -0.071 3.491 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 0.637 -0.137 4.027 0.00 0.00 +0.144 HD ENDBRANCH 3 24 BRANCH 7 27 ATOM 27 S LIG 1 5.255 0.319 -1.300 0.00 0.00 +0.039 S ATOM 28 O LIG 1 4.895 -0.350 -2.534 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 5.512 1.746 -1.314 0.00 0.00 -0.158 OA BRANCH 27 30 ATOM 30 C LIG 1 6.630 -0.504 -0.560 0.00 0.00 +0.199 C ATOM 31 C LIG 1 6.535 -2.022 -0.499 0.00 0.00 +0.190 C ATOM 32 O LIG 1 7.884 -2.141 -1.032 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 7.807 -0.762 -1.491 0.00 0.00 +0.190 C ENDBRANCH 27 30 ENDBRANCH 7 27 TORSDOF 4