REMARK Name = BDB041534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.260 -0.468 -2.556 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.173 0.832 -3.114 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.107 1.703 -2.815 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.125 1.233 -1.950 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.111 1.911 -1.449 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -0.704 0.905 -0.583 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.039 -0.267 -0.546 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.154 -1.313 0.044 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.206 -0.048 -1.412 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.247 -0.913 -1.694 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.905 1.188 0.092 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -2.452 2.401 -0.134 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.612 2.705 0.478 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -4.267 1.825 1.331 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -3.718 0.564 1.607 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -2.510 0.268 0.945 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -4.450 -0.514 2.589 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -3.516 -1.287 3.574 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -3.852 -0.377 4.651 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.029 0.060 3.922 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.401 -1.351 1.716 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.084 -2.492 2.383 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.817 -3.820 2.163 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.830 -4.388 1.284 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.680 -4.516 2.951 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.432 -3.678 3.623 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.071 -2.405 3.253 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 S LIG 1 -4.353 4.292 0.140 0.00 0.00 -0.104 S BRANCH 28 29 ATOM 29 C LIG 1 -2.916 5.179 -0.565 0.00 0.00 +0.103 C BRANCH 29 30 ATOM 30 C LIG 1 -3.293 6.625 -0.876 0.00 0.00 +0.167 C BRANCH 30 31 ATOM 31 O LIG 1 -4.254 6.692 -1.926 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -5.013 6.150 -1.641 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 33 ATOM 33 C LIG 1 2.021 3.083 -3.410 0.00 0.00 +0.418 C ATOM 34 F LIG 1 1.896 4.048 -2.458 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.941 3.223 -4.225 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.106 3.427 -4.155 0.00 0.00 -0.166 F ENDBRANCH 3 33 BRANCH 1 37 ATOM 37 C LIG 1 4.433 -1.369 -2.896 0.00 0.00 +0.119 C BRANCH 37 41 ATOM 38 C LIG 1 6.937 -3.778 -0.246 0.00 0.00 +0.009 C ATOM 39 C LIG 1 6.546 -2.336 0.091 0.00 0.00 +0.000 C ATOM 40 C LIG 1 5.246 -1.915 -0.628 0.00 0.00 +0.088 C ATOM 41 N LIG 1 5.548 -1.375 -1.948 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 6.314 -0.126 -1.895 0.00 0.00 +0.085 C ATOM 43 C LIG 1 7.218 -0.020 -0.656 0.00 0.00 +0.016 C ATOM 44 C LIG 1 7.721 -1.389 -0.221 0.00 0.00 +0.006 C ENDBRANCH 37 41 ENDBRANCH 1 37 TORSDOF 11