REMARK Name = BDB061120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 1.699 5.035 0.00 0.00 +0.053 C ATOM 2 C LIG 1 1.396 1.147 3.678 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.831 1.296 3.302 0.00 0.00 +0.263 A ATOM 4 O LIG 1 3.603 1.879 4.067 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 3.209 0.762 2.087 0.00 0.00 -0.267 N ATOM 6 C LIG 1 2.257 0.152 1.305 0.00 0.00 +0.142 A ATOM 7 C LIG 1 2.716 -0.405 0.007 0.00 0.00 +0.047 A ATOM 8 C LIG 1 4.001 -0.293 -0.351 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.981 0.369 0.499 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.012 0.034 1.624 0.00 0.00 -0.214 NA ATOM 11 C LIG 1 4.536 0.859 1.674 0.00 0.00 +0.104 A ATOM 12 C LIG 1 0.550 0.531 2.819 0.00 0.00 +0.133 A ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 6.353 0.483 0.092 0.00 0.00 +0.021 A ATOM 14 C LIG 1 6.838 0.478 -1.199 0.00 0.00 +0.117 A ATOM 15 N LIG 1 8.194 0.618 -1.097 0.00 0.00 -0.268 N ATOM 16 N LIG 1 8.630 0.712 0.168 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 7.511 0.632 0.892 0.00 0.00 +0.143 A BRANCH 15 18 ATOM 18 C LIG 1 9.142 0.669 -2.237 0.00 0.00 +0.107 C ATOM 19 C LIG 1 8.830 1.350 -3.548 0.00 0.00 +0.029 C ATOM 20 C LIG 1 8.973 -0.145 -3.498 0.00 0.00 +0.029 C ENDBRANCH 15 18 ENDBRANCH 9 13 BRANCH 12 21 ATOM 21 N LIG 1 -0.799 0.438 3.142 0.00 0.00 -0.297 N ATOM 22 H LIG 1 -1.133 1.095 3.839 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.858 -0.220 2.481 0.00 0.00 +0.068 A ATOM 24 C LIG 1 -3.177 0.171 2.784 0.00 0.00 +0.146 A ATOM 25 F LIG 1 -3.376 1.148 3.685 0.00 0.00 -0.203 F ATOM 26 C LIG 1 -4.285 -0.413 2.181 0.00 0.00 +0.068 A ATOM 27 C LIG 1 -4.080 -1.421 1.242 0.00 0.00 +0.108 A ATOM 28 C LIG 1 -2.790 -1.853 0.930 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -1.688 -1.250 1.550 0.00 0.00 +0.028 A BRANCH 27 30 ATOM 30 S LIG 1 -5.488 -2.167 0.465 0.00 0.00 +0.061 S ATOM 31 O LIG 1 -5.029 -3.237 -0.395 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -6.468 -2.410 1.502 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 N LIG 1 -6.070 -0.913 -0.534 0.00 0.00 -0.174 NA ATOM 34 C LIG 1 -7.430 -1.189 -1.112 0.00 0.00 +0.125 C ATOM 35 C LIG 1 -7.362 -1.542 -2.609 0.00 0.00 +0.101 C ATOM 36 N LIG 1 -6.747 -0.499 -3.457 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 -7.751 0.312 -4.141 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -5.825 0.355 -2.683 0.00 0.00 +0.101 C ATOM 39 C LIG 1 -5.098 -0.413 -1.564 0.00 0.00 +0.125 C ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 12 21 TORSDOF 6