REMARK Name = BDB043859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.013 1.542 -1.278 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.359 1.021 -0.982 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -2.835 0.082 -1.911 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -2.659 0.216 -3.127 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -3.510 -1.187 -1.351 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -4.707 -1.486 -2.144 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.579 -1.956 -3.034 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.933 -0.890 -2.036 0.00 0.00 +0.239 C ATOM 9 O LIG 1 -6.817 -1.176 -2.843 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 -6.174 0.083 -0.883 0.00 0.00 +0.256 C ATOM 11 O LIG 1 -5.183 1.105 -0.871 0.00 0.00 -0.361 OA ATOM 12 C LIG 1 -4.492 1.243 0.354 0.00 0.00 +0.256 C ATOM 13 C LIG 1 -2.962 1.360 0.233 0.00 0.00 +0.248 C ATOM 14 O LIG 1 -2.323 1.734 1.220 0.00 0.00 -0.273 OA BRANCH 5 15 ATOM 15 C LIG 1 -2.484 -2.334 -1.435 0.00 0.00 +0.067 C BRANCH 15 16 ATOM 16 C LIG 1 -2.776 -3.424 -0.429 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -3.687 -4.447 -0.724 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.967 -5.434 0.222 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.345 -5.406 1.470 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.440 -4.390 1.773 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.158 -3.401 0.830 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 2 BRANCH 1 24 ATOM 22 N LIG 1 1.324 1.308 -0.507 0.00 0.00 -0.302 N ATOM 23 H LIG 1 1.544 1.806 -1.360 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 0.038 0.810 -0.408 0.00 0.00 +0.235 C ATOM 25 O LIG 1 -0.235 -0.204 0.236 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 2.469 0.618 0.105 0.00 0.00 +0.163 C BRANCH 26 29 ATOM 27 N LIG 1 3.655 -1.555 -0.227 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.922 -1.501 0.745 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 2.778 -0.632 -0.761 0.00 0.00 +0.234 C ATOM 30 O LIG 1 2.343 -0.742 -1.910 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.959 -2.793 -0.922 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 2.889 -3.854 -0.652 0.00 0.00 +0.022 C BRANCH 32 34 ATOM 33 C LIG 1 3.055 -5.093 -2.871 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.116 -5.209 -1.348 0.00 0.00 -0.016 C ATOM 35 C LIG 1 4.420 -5.876 -0.913 0.00 0.00 +0.007 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 36 ATOM 36 C LIG 1 2.332 0.337 1.613 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 1.887 1.522 2.419 0.00 0.00 -0.020 A ATOM 38 C LIG 1 2.626 2.717 2.699 0.00 0.00 +0.003 A ATOM 39 C LIG 1 1.794 3.555 3.445 0.00 0.00 +0.047 A ATOM 40 C LIG 1 2.188 4.828 3.874 0.00 0.00 +0.026 A ATOM 41 C LIG 1 3.472 5.259 3.533 0.00 0.00 +0.002 A ATOM 42 C LIG 1 4.328 4.446 2.794 0.00 0.00 +0.001 A ATOM 43 N LIG 1 0.606 2.889 3.628 0.00 0.00 -0.360 N ATOM 44 H LIG 1 -0.196 3.261 4.119 0.00 0.00 +0.165 HD ATOM 45 C LIG 1 3.919 3.175 2.373 0.00 0.00 +0.010 A ATOM 46 C LIG 1 0.656 1.663 3.027 0.00 0.00 +0.087 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 22 26 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.897 3.080 -1.373 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C LIG 1 -0.832 3.867 -0.061 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C LIG 1 -0.262 5.282 -0.226 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C LIG 1 1.251 5.292 -0.462 0.00 0.00 +0.077 C BRANCH 50 51 ATOM 51 N LIG 1 1.762 6.657 -0.533 0.00 0.00 -0.330 NA ATOM 52 H LIG 1 1.617 7.114 0.367 0.00 0.00 +0.118 HD ATOM 53 H LIG 1 1.224 7.194 -1.212 0.00 0.00 +0.118 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 16