REMARK Name = BDB057213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.690 0.023 2.635 0.00 0.00 +0.076 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.294 -1.306 2.073 0.00 0.00 -0.018 A ATOM 3 C LIG 1 -0.895 -1.611 1.329 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.852 -2.967 1.000 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.868 -3.583 0.256 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -2.954 -2.801 -0.160 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -3.035 -1.446 0.152 0.00 0.00 +0.035 A ATOM 8 N LIG 1 0.308 -3.476 1.541 0.00 0.00 -0.349 N ATOM 9 C LIG 1 0.735 -4.853 1.440 0.00 0.00 +0.149 C ATOM 10 C LIG 1 -2.008 -0.851 0.902 0.00 0.00 +0.033 A ATOM 11 C LIG 1 0.996 -2.492 2.195 0.00 0.00 +0.090 A BRANCH 7 12 ATOM 12 N LIG 1 -4.113 -0.618 -0.225 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -4.054 0.340 0.073 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 -5.158 -0.925 -1.050 0.00 0.00 +0.304 C ATOM 15 N LIG 1 -6.126 0.032 -1.165 0.00 0.00 -0.296 N ATOM 16 H LIG 1 -6.890 -0.313 -1.733 0.00 0.00 +0.151 HD ATOM 17 O LIG 1 -5.309 -1.960 -1.690 0.00 0.00 -0.253 OA BRANCH 15 18 ATOM 18 C LIG 1 -6.379 1.219 -0.347 0.00 0.00 +0.074 C ATOM 19 C LIG 1 -6.886 0.835 1.046 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -8.253 0.146 1.012 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -9.158 0.627 -0.123 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -8.814 2.040 -0.571 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -7.366 2.165 -1.056 0.00 0.00 +0.022 C ENDBRANCH 15 18 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 3.146 0.522 2.138 0.00 0.00 +0.124 A ATOM 25 C LIG 1 1.795 0.551 1.740 0.00 0.00 -0.001 A ATOM 26 C LIG 1 1.463 1.086 0.481 0.00 0.00 +0.008 A ATOM 27 C LIG 1 2.450 1.567 -0.380 0.00 0.00 +0.013 A ATOM 28 C LIG 1 3.791 1.520 0.010 0.00 0.00 +0.042 A ATOM 29 C LIG 1 4.132 1.007 1.272 0.00 0.00 +0.059 A BRANCH 28 30 ATOM 30 C LIG 1 4.895 1.988 -0.872 0.00 0.00 +0.263 C ATOM 31 N LIG 1 4.618 1.979 -2.243 0.00 0.00 -0.181 N ATOM 32 H LIG 1 3.807 1.506 -2.626 0.00 0.00 +0.177 HD ATOM 33 O LIG 1 5.971 2.321 -0.403 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 S LIG 1 5.653 2.515 -3.428 0.00 0.00 +0.075 S ATOM 35 O LIG 1 5.025 2.138 -4.678 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 6.007 3.891 -3.164 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 7.089 1.493 -3.234 0.00 0.00 +0.110 A ATOM 38 C LIG 1 8.203 1.987 -2.551 0.00 0.00 +0.048 A ATOM 39 C LIG 1 9.334 1.185 -2.432 0.00 0.00 +0.043 A ATOM 40 CL LIG 1 10.711 1.768 -1.580 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 9.364 -0.089 -3.001 0.00 0.00 +0.020 A ATOM 42 C LIG 1 8.254 -0.571 -3.698 0.00 0.00 +0.003 A ATOM 43 C LIG 1 7.113 0.222 -3.821 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 28 30 BRANCH 24 45 ATOM 44 C LIG 1 4.744 0.006 3.840 0.00 0.00 +0.277 C ATOM 45 O LIG 1 3.398 -0.001 3.380 0.00 0.00 -0.495 OA ENDBRANCH 24 45 ENDBRANCH 1 25 TORSDOF 8