REMARK Name = BDB020359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.098 -1.316 1.577 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.982 -0.043 0.829 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.035 -0.204 -0.379 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.282 -0.790 -0.030 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.182 0.077 0.627 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.845 0.787 1.571 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.112 -2.053 0.700 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.798 -1.915 1.940 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -4.414 -1.671 5.378 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -4.560 -2.218 3.961 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.279 -1.242 3.031 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.274 -0.815 2.114 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.167 -1.545 2.402 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.218 -2.388 3.381 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.438 -1.867 2.276 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -7.746 -1.411 2.498 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -8.822 -2.001 1.832 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -10.418 -1.421 2.114 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -8.615 -3.057 0.950 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -7.321 -3.523 0.722 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.240 -2.930 1.379 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -0.935 1.113 -1.188 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -2.078 1.481 -1.869 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -2.939 0.954 -1.793 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.083 1.802 -1.233 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.103 2.731 -2.599 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -3.299 2.752 -3.493 0.00 0.00 +0.007 A ATOM 28 S LIG 1 -4.631 3.771 -3.142 0.00 0.00 -0.100 S ATOM 29 C LIG 1 -5.452 3.300 -4.567 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -4.742 2.363 -5.283 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.505 2.031 -4.654 0.00 0.00 +0.013 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 32 ATOM 32 C LIG 1 2.609 0.119 -0.004 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 2.823 -1.045 -0.909 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 1.895 -1.427 -1.116 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 3.423 -0.662 -2.202 0.00 0.00 +0.054 C ATOM 36 C LIG 1 4.104 -1.905 -2.801 0.00 0.00 +0.019 C ATOM 37 C LIG 1 4.457 -1.757 -4.286 0.00 0.00 +0.002 C ATOM 38 C LIG 1 4.389 -0.315 -4.771 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.009 0.293 -4.529 0.00 0.00 +0.002 C ATOM 40 C LIG 1 2.385 -0.110 -3.189 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 3.647 0.127 1.137 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 5.112 0.234 0.704 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 5.504 1.592 0.102 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 5.651 2.711 1.137 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 6.820 2.460 1.976 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 7.434 1.663 1.802 0.00 0.00 +0.148 HD BRANCH 45 47 ATOM 47 S LIG 1 7.065 3.313 3.385 0.00 0.00 +0.027 S ATOM 48 O LIG 1 6.665 4.684 3.163 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 8.395 2.962 3.837 0.00 0.00 -0.158 OA ATOM 50 C LIG 1 5.897 2.546 4.492 0.00 0.00 +0.214 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 5 32 TORSDOF 14