REMARK Name = BDB033961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.461 0.767 -2.693 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.745 2.604 -3.856 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.219 2.064 -2.709 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.116 2.635 -1.873 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.748 2.010 -4.928 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 1.917 4.564 -4.921 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.324 3.989 -3.648 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.303 0.705 -1.402 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.099 -0.411 -1.272 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.877 -1.218 -1.852 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.260 1.603 -0.558 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.595 -0.815 0.047 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.850 -0.023 0.456 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -4.280 -0.289 1.879 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.398 -1.087 2.153 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.778 -1.341 3.472 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.045 -0.801 4.527 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.932 -0.003 4.265 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.551 0.253 2.947 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.847 -2.345 0.030 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -1.819 -3.044 -0.765 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -0.887 -2.720 -0.470 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -1.849 -4.040 -0.547 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.508 -0.419 -2.829 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.294 -0.683 -1.578 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.804 0.086 -1.312 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.932 -0.696 0.210 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.823 -1.502 0.413 0.00 0.00 +0.053 A ATOM 29 C LIG 1 1.534 -2.340 1.609 0.00 0.00 +0.067 C ATOM 30 N LIG 1 0.899 -1.501 -0.623 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 4.103 -0.467 1.055 0.00 0.00 -0.008 A ATOM 32 C LIG 1 4.390 0.811 1.552 0.00 0.00 +0.029 A ATOM 33 C LIG 1 5.505 1.010 2.366 0.00 0.00 +0.042 A ATOM 34 CL LIG 1 5.848 2.583 2.973 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.342 -0.054 2.694 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.063 -1.330 2.206 0.00 0.00 +0.002 A ATOM 37 C LIG 1 4.947 -1.535 1.391 0.00 0.00 +0.009 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11