REMARK Name = BDB043343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.454 0.049 -2.885 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.644 0.599 -1.957 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.079 -0.288 -0.998 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.497 -1.113 -0.862 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.097 1.739 -2.050 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.040 0.078 0.049 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.327 0.898 1.168 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -0.715 2.107 0.662 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -1.031 2.241 -0.258 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.212 1.312 2.367 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -1.340 1.937 3.324 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -0.826 2.586 2.801 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.321 2.314 1.999 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -4.435 2.434 3.065 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -5.596 3.261 2.505 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -3.951 3.055 4.375 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.709 -1.213 0.571 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.238 -1.117 0.752 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.971 -1.006 -0.596 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -6.487 -0.983 -0.416 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.982 -2.189 0.372 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.262 -2.315 1.710 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.746 -2.342 1.533 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 1.291 -0.916 -2.240 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 2.237 -0.343 -1.322 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 3.393 0.418 -2.022 0.00 0.00 +0.245 C ATOM 27 N LIG 1 4.211 1.244 -1.253 0.00 0.00 -0.299 N ATOM 28 C LIG 1 3.929 1.702 0.105 0.00 0.00 +0.110 C ATOM 29 C LIG 1 5.168 1.626 0.995 0.00 0.00 +0.050 C ATOM 30 C LIG 1 6.475 1.927 0.247 0.00 0.00 +0.124 C ATOM 31 C LIG 1 6.203 2.729 -1.022 0.00 0.00 +0.050 C ATOM 32 C LIG 1 5.290 1.942 -1.954 0.00 0.00 +0.110 C ATOM 33 O LIG 1 3.594 0.276 -3.232 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 O LIG 1 7.374 2.686 1.061 0.00 0.00 -0.351 OA BRANCH 34 35 ATOM 35 C LIG 1 7.989 1.919 2.093 0.00 0.00 +0.322 C BRANCH 35 36 ATOM 36 O LIG 1 8.859 0.914 1.588 0.00 0.00 -0.357 OA ATOM 37 C LIG 1 10.018 1.473 0.985 0.00 0.00 +0.196 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 2.860 -1.507 -0.529 0.00 0.00 +0.076 C BRANCH 38 39 ATOM 39 C LIG 1 1.883 -2.149 0.431 0.00 0.00 -0.044 A ATOM 40 C LIG 1 1.097 -3.234 0.020 0.00 0.00 +0.004 A ATOM 41 C LIG 1 0.192 -3.827 0.901 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.064 -3.340 2.200 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.834 -2.256 2.617 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.740 -1.662 1.738 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.166 -0.594 -4.135 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 -0.919 -1.905 -3.872 0.00 0.00 +0.003 C BRANCH 46 48 ATOM 47 C LIG 1 -0.471 -3.027 -6.121 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -1.517 -2.520 -5.141 0.00 0.00 -0.003 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21