REMARK Name = BDB058231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.324 0.625 1.689 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -1.396 0.699 0.682 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.479 0.385 2.412 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -2.453 0.042 3.592 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.785 0.662 1.629 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -3.949 -0.224 0.375 0.00 0.00 +0.069 C ATOM 7 C LIG 1 -5.473 -0.579 0.341 0.00 0.00 +0.101 C ATOM 8 C LIG 1 -5.617 -2.103 0.456 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -6.261 -2.601 -0.673 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -6.518 -3.944 -0.857 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -6.102 -4.821 0.146 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -5.447 -4.338 1.292 0.00 0.00 +0.000 A ATOM 13 N LIG 1 -6.583 -1.568 -1.530 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -7.055 -1.665 -2.416 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -5.198 -2.972 1.453 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.181 -0.339 -1.029 0.00 0.00 +0.230 C ATOM 17 O LIG 1 -6.369 0.719 -1.608 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -6.114 0.241 1.521 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -6.526 1.711 1.178 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -8.026 1.862 0.932 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -8.830 1.524 2.186 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -8.157 0.465 3.059 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -7.298 -0.481 2.222 0.00 0.00 +0.023 C ATOM 24 N LIG 1 -4.965 0.314 2.452 0.00 0.00 -0.298 NA ATOM 25 H LIG 1 -5.090 0.982 3.211 0.00 0.00 +0.123 HD BRANCH 6 26 ATOM 26 C LIG 1 -3.331 0.307 -0.908 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -2.684 -0.588 -1.773 0.00 0.00 +0.127 A ATOM 28 F LIG 1 -2.620 -1.890 -1.460 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -2.080 -0.166 -2.954 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -2.122 1.180 -3.304 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -2.772 2.088 -2.471 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.373 1.657 -1.284 0.00 0.00 +0.007 A ENDBRANCH 6 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 -0.023 0.304 2.238 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 1.085 0.979 1.436 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 2.470 0.619 1.976 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 3.603 1.390 1.291 0.00 0.00 +0.005 C BRANCH 36 37 ATOM 37 C LIG 1 3.762 1.047 -0.193 0.00 0.00 +0.035 C BRANCH 37 43 ATOM 38 N LIG 1 8.119 -0.011 -0.805 0.00 0.00 -0.282 N ATOM 39 C LIG 1 8.437 1.158 -1.478 0.00 0.00 +0.248 C ATOM 40 O LIG 1 9.495 1.474 -1.986 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 7.223 1.981 -1.496 0.00 0.00 +0.042 A ATOM 42 C LIG 1 6.186 1.247 -0.917 0.00 0.00 -0.015 A ATOM 43 C LIG 1 4.912 1.794 -0.814 0.00 0.00 -0.042 A ATOM 44 C LIG 1 4.731 3.103 -1.300 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.789 3.826 -1.882 0.00 0.00 +0.001 A ATOM 46 C LIG 1 7.058 3.261 -1.988 0.00 0.00 +0.013 A ATOM 47 C LIG 1 6.696 -0.098 -0.512 0.00 0.00 +0.145 C BRANCH 38 54 ATOM 48 O LIG 1 12.078 -3.678 -1.901 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 11.199 -2.884 -1.577 0.00 0.00 +0.219 C ATOM 50 N LIG 1 10.117 -2.657 -2.390 0.00 0.00 -0.255 N ATOM 51 H LIG 1 10.106 -3.163 -3.264 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 8.985 -1.927 -2.104 0.00 0.00 +0.240 C ATOM 53 O LIG 1 8.013 -1.972 -2.858 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 8.979 -1.190 -0.756 0.00 0.00 +0.163 C ATOM 55 C LIG 1 10.405 -0.889 -0.295 0.00 0.00 +0.041 C ATOM 56 C LIG 1 11.201 -2.183 -0.239 0.00 0.00 +0.098 C ENDBRANCH 38 54 ENDBRANCH 37 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9