REMARK Name = BDB010490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.127 -0.159 0.104 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.750 -0.315 0.246 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.247 -1.062 1.298 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -1.106 -1.158 1.238 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.472 -0.515 0.150 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.000 -1.632 2.254 0.00 0.00 -0.199 NA ATOM 7 C LIG 1 2.296 -1.401 2.057 0.00 0.00 +0.210 A ATOM 8 N LIG 1 -0.384 0.163 -0.382 0.00 0.00 -0.307 N ATOM 9 N LIG 1 2.887 -0.707 1.073 0.00 0.00 -0.204 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.744 -0.457 -0.328 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -3.874 -0.658 0.614 0.00 0.00 +0.132 C ATOM 12 C LIG 1 -5.034 0.273 0.136 0.00 0.00 +0.187 C ATOM 13 O LIG 1 -5.466 0.107 -1.227 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 -4.561 -0.676 -2.018 0.00 0.00 +0.179 C ATOM 15 C LIG 1 -3.089 -0.331 -1.747 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 -4.298 -2.120 0.811 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -5.445 -2.417 1.567 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -5.852 -3.736 1.785 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.112 -4.791 1.265 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.959 -4.526 0.538 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.553 -3.206 0.321 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 2.716 0.512 -0.962 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.194 0.424 -1.825 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 4.658 1.713 -1.740 0.00 0.00 +0.028 C ATOM 25 C LIG 1 4.166 0.392 -1.141 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 4.504 -0.747 -2.103 0.00 0.00 +0.009 C ATOM 27 C LIG 1 4.281 -2.210 -1.621 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.533 -2.587 -2.437 0.00 0.00 +0.001 C ATOM 29 C LIG 1 6.005 -1.132 -2.238 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 S LIG 1 3.393 -2.056 3.302 0.00 0.00 +0.034 S ATOM 31 O LIG 1 4.895 -2.280 2.614 0.00 0.00 -0.154 OA BRANCH 30 32 ATOM 32 C LIG 1 2.617 -3.680 3.488 0.00 0.00 +0.211 C BRANCH 32 33 ATOM 33 C LIG 1 3.272 -4.444 4.600 0.00 0.00 +0.401 C ATOM 34 F LIG 1 2.637 -5.632 4.777 0.00 0.00 -0.170 F ATOM 35 F LIG 1 4.564 -4.724 4.362 0.00 0.00 -0.170 F ATOM 36 F LIG 1 3.191 -3.782 5.776 0.00 0.00 -0.170 F ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 37 ATOM 37 C LIG 1 -0.434 1.358 -1.211 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.204 2.540 -0.580 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.340 3.707 -1.582 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.285 4.787 -1.372 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.353 5.402 0.038 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.160 6.702 0.045 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -0.917 4.425 1.083 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.554 2.984 0.745 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10