REMARK Name = BDB033966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 -0.836 -0.856 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.155 -1.926 1.393 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.453 -1.964 0.050 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.293 -2.484 -0.185 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.560 -1.063 1.894 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.390 -3.039 3.639 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -0.778 -3.067 2.172 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 1.310 -0.584 -1.077 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.954 0.095 -0.064 0.00 0.00 -0.309 N ATOM 10 H LIG 1 1.509 0.020 0.854 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.890 -0.989 -2.083 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.418 0.215 -0.038 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 3.820 1.450 0.792 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 5.281 1.813 0.676 0.00 0.00 -0.046 A ATOM 15 C LIG 1 6.181 1.468 1.694 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.534 1.790 1.581 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.000 2.458 0.451 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.114 2.808 -0.566 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.760 2.486 -0.455 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 4.052 -1.104 0.478 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 3.659 -1.436 1.855 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 3.959 -2.387 2.063 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 2.637 -1.443 1.921 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 -0.946 0.454 -0.490 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 -2.430 0.291 -0.662 0.00 0.00 +0.081 A ATOM 26 S LIG 1 -3.364 1.550 -1.357 0.00 0.00 -0.072 S ATOM 27 C LIG 1 -4.785 0.606 -1.161 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -4.456 -0.611 -0.583 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -5.385 -1.725 -0.249 0.00 0.00 +0.067 C ATOM 30 N LIG 1 -3.108 -0.780 -0.304 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 -6.081 1.138 -1.568 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -7.116 1.289 -0.648 0.00 0.00 +0.119 A ATOM 33 N LIG 1 -8.351 1.755 -0.955 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 -8.564 2.099 -2.243 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -7.603 1.994 -3.236 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.345 1.504 -2.890 0.00 0.00 +0.012 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11