REMARK Name = BDB054584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.514 1.013 -2.029 0.00 0.00 +0.076 A ATOM 2 N LIG 1 0.507 1.800 -1.515 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.648 1.068 -1.623 0.00 0.00 +0.179 A ATOM 4 C LIG 1 -1.911 1.617 -1.149 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -1.912 2.821 -0.627 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -0.730 3.538 -0.531 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.856 4.899 0.092 0.00 0.00 +0.067 C ATOM 8 N LIG 1 -0.467 -0.117 -2.167 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 0.458 3.062 -0.956 0.00 0.00 +0.116 A ATOM 10 C LIG 1 0.882 -0.156 -2.421 0.00 0.00 +0.140 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 5.039 2.174 -2.133 0.00 0.00 -0.262 N ATOM 12 N LIG 1 5.243 0.943 -2.645 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 4.017 0.414 -2.678 0.00 0.00 +0.144 A ATOM 14 C LIG 1 3.034 1.290 -2.167 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.729 2.424 -1.823 0.00 0.00 +0.118 A BRANCH 11 16 ATOM 16 C LIG 1 6.167 3.063 -1.941 0.00 0.00 +0.239 C BRANCH 16 19 ATOM 17 N LIG 1 7.441 1.539 -0.532 0.00 0.00 -0.310 N ATOM 18 H LIG 1 7.112 0.824 -1.181 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.852 2.782 -0.625 0.00 0.00 +0.235 C ATOM 20 O LIG 1 6.901 3.618 0.275 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 8.011 1.096 0.717 0.00 0.00 +0.139 C BRANCH 21 25 ATOM 22 C LIG 1 9.766 -2.829 0.284 0.00 0.00 +0.120 A ATOM 23 C LIG 1 10.473 -1.688 -0.103 0.00 0.00 +0.046 A ATOM 24 C LIG 1 9.910 -0.417 0.038 0.00 0.00 +0.009 A ATOM 25 C LIG 1 8.627 -0.268 0.577 0.00 0.00 -0.030 A ATOM 26 C LIG 1 7.913 -1.416 0.947 0.00 0.00 +0.009 A ATOM 27 C LIG 1 8.481 -2.688 0.806 0.00 0.00 +0.046 A BRANCH 22 29 ATOM 28 C LIG 1 9.768 -5.196 0.502 0.00 0.00 +0.277 C ATOM 29 O LIG 1 10.436 -4.007 0.099 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 1 14 BRANCH 4 30 ATOM 30 N LIG 1 -3.049 0.836 -1.274 0.00 0.00 -0.290 N ATOM 31 H LIG 1 -2.840 -0.059 -1.711 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.331 1.055 -0.878 0.00 0.00 +0.091 A ATOM 33 S LIG 1 -4.949 2.444 -0.077 0.00 0.00 +0.027 S ATOM 34 N LIG 1 -6.514 1.917 0.053 0.00 0.00 -0.212 NA ATOM 35 C LIG 1 -6.606 0.703 -0.490 0.00 0.00 +0.066 A ATOM 36 C LIG 1 -5.390 0.180 -1.044 0.00 0.00 +0.057 A BRANCH 35 37 ATOM 37 C LIG 1 -7.939 0.001 -0.488 0.00 0.00 +0.140 C BRANCH 37 38 ATOM 38 N LIG 1 -7.849 -1.319 0.166 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 -9.026 -2.156 -0.097 0.00 0.00 +0.088 C ATOM 40 C LIG 1 -10.053 -2.269 1.043 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -10.862 -0.983 1.231 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -9.386 -2.714 2.355 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -7.878 -2.466 2.375 0.00 0.00 +0.016 C ATOM 44 C LIG 1 -7.505 -1.209 1.593 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 10