REMARK Name = BDB057217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.190 -1.915 -1.822 0.00 0.00 +0.124 A ATOM 2 C LIG 1 1.956 -1.265 -1.628 0.00 0.00 -0.001 A ATOM 3 C LIG 1 1.842 -0.313 -0.599 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.933 -0.001 0.210 0.00 0.00 +0.013 A ATOM 5 C LIG 1 4.165 -0.628 -0.003 0.00 0.00 +0.042 A ATOM 6 C LIG 1 4.289 -1.588 -1.017 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 5.308 -0.231 0.864 0.00 0.00 +0.263 C ATOM 8 N LIG 1 6.579 -0.418 0.309 0.00 0.00 -0.181 N ATOM 9 H LIG 1 6.715 -0.606 -0.678 0.00 0.00 +0.177 HD ATOM 10 O LIG 1 5.123 0.255 1.967 0.00 0.00 -0.269 OA BRANCH 8 11 ATOM 11 S LIG 1 8.014 -0.147 1.103 0.00 0.00 +0.075 S ATOM 12 O LIG 1 8.059 -0.957 2.297 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 9.037 -0.272 0.085 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 7.940 1.564 1.557 0.00 0.00 +0.111 A ATOM 15 C LIG 1 7.570 1.922 2.856 0.00 0.00 +0.049 A ATOM 16 C LIG 1 7.546 3.270 3.207 0.00 0.00 +0.044 A ATOM 17 CL LIG 1 7.075 3.730 4.798 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 7.901 4.253 2.283 0.00 0.00 +0.040 A ATOM 19 C LIG 1 8.283 3.878 0.995 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 8.720 5.087 -0.148 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 8.313 2.536 0.623 0.00 0.00 +0.049 A ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 7 BRANCH 1 23 ATOM 22 C LIG 1 4.228 -3.853 -2.735 0.00 0.00 +0.277 C ATOM 23 O LIG 1 3.245 -2.828 -2.843 0.00 0.00 -0.495 OA ENDBRANCH 1 23 BRANCH 2 24 ATOM 24 C LIG 1 0.745 -1.584 -2.481 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.099 -2.527 -1.682 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -1.309 -2.218 -0.972 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -1.761 -3.395 -0.374 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -2.927 -3.433 0.405 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.650 -2.245 0.575 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -3.231 -1.051 -0.005 0.00 0.00 +0.035 A ATOM 31 N LIG 1 -0.868 -4.388 -0.713 0.00 0.00 -0.349 N ATOM 32 C LIG 1 -0.963 -5.768 -0.290 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -2.062 -1.036 -0.785 0.00 0.00 +0.033 A ATOM 34 C LIG 1 0.121 -3.883 -1.509 0.00 0.00 +0.090 A BRANCH 30 35 ATOM 35 N LIG 1 -3.930 0.167 0.122 0.00 0.00 -0.269 N ATOM 36 H LIG 1 -3.514 0.973 -0.317 0.00 0.00 +0.156 HD ATOM 37 C LIG 1 -5.009 0.438 0.937 0.00 0.00 +0.304 C ATOM 38 N LIG 1 -5.482 1.717 0.695 0.00 0.00 -0.296 N ATOM 39 H LIG 1 -5.358 2.036 -0.255 0.00 0.00 +0.151 HD ATOM 40 O LIG 1 -5.503 -0.302 1.776 0.00 0.00 -0.253 OA BRANCH 38 41 ATOM 41 C LIG 1 -6.662 2.218 1.396 0.00 0.00 +0.074 C ATOM 42 C LIG 1 -7.959 1.652 0.796 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -8.280 2.246 -0.576 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -8.307 3.772 -0.537 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -7.011 4.347 0.027 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -6.676 3.753 1.396 0.00 0.00 +0.022 C ENDBRANCH 38 41 ENDBRANCH 30 35 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8