REMARK Name = BDB043265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.712 -1.452 -0.954 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.620 -1.993 -0.103 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.763 -0.555 -1.029 0.00 0.00 +0.237 C ATOM 4 O LIG 1 1.755 0.375 -1.837 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.568 -1.142 -1.588 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N LIG 1 -2.598 0.091 -0.933 0.00 0.00 -0.308 N ATOM 7 H LIG 1 -2.476 0.541 -1.834 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -1.496 -0.607 -0.475 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.296 -0.854 0.714 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.517 0.788 -0.012 0.00 0.00 +0.113 C BRANCH 10 11 ATOM 11 C LIG 1 -2.804 1.992 0.648 0.00 0.00 +0.243 C BRANCH 11 12 ATOM 12 C LIG 1 -3.739 2.762 1.582 0.00 0.00 +0.338 C ATOM 13 O LIG 1 -3.893 2.533 2.774 0.00 0.00 -0.248 OA BRANCH 12 15 ATOM 14 C LIG 1 -5.325 4.484 1.671 0.00 0.00 +0.280 C ATOM 15 O LIG 1 -4.416 3.719 0.876 0.00 0.00 -0.466 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 -2.308 2.852 -0.401 0.00 0.00 -0.379 OA ATOM 17 H LIG 1 -3.035 3.463 -0.624 0.00 0.00 +0.211 HD ENDBRANCH 11 16 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -4.164 -0.202 0.986 0.00 0.00 +0.029 C BRANCH 18 19 ATOM 19 C LIG 1 -5.676 0.025 1.231 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -6.173 -0.847 2.405 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -6.711 -2.193 1.935 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.903 -2.031 0.990 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -7.909 -0.698 0.242 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -6.494 -0.217 -0.057 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 25 ATOM 25 C LIG 1 -1.198 -2.394 -2.214 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 -0.351 -3.051 -3.323 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -1.033 -4.336 -3.800 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -0.121 -2.117 -4.511 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 1 5 BRANCH 3 29 ATOM 29 C LIG 1 2.977 -0.878 -0.124 0.00 0.00 +0.183 C BRANCH 29 30 ATOM 30 N LIG 1 3.996 0.171 -0.323 0.00 0.00 -0.262 N ATOM 31 C LIG 1 5.051 -0.129 -1.184 0.00 0.00 +0.262 A ATOM 32 O LIG 1 5.190 -1.212 -1.749 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 6.060 0.929 -1.413 0.00 0.00 +0.048 A ATOM 34 C LIG 1 5.904 2.180 -0.809 0.00 0.00 +0.007 A ATOM 35 C LIG 1 6.881 3.182 -1.030 0.00 0.00 -0.016 A ATOM 36 C LIG 1 7.985 2.900 -1.850 0.00 0.00 +0.008 A ATOM 37 C LIG 1 8.127 1.648 -2.448 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.727 4.441 -0.426 0.00 0.00 +0.008 A ATOM 39 C LIG 1 5.623 4.713 0.382 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.662 3.729 0.596 0.00 0.00 +0.014 A ATOM 41 C LIG 1 4.803 2.466 0.003 0.00 0.00 +0.048 A ATOM 42 C LIG 1 7.166 0.663 -2.232 0.00 0.00 +0.014 A ATOM 43 C LIG 1 3.775 1.429 0.240 0.00 0.00 +0.262 A ATOM 44 O LIG 1 2.788 1.722 0.910 0.00 0.00 -0.267 OA ENDBRANCH 29 30 BRANCH 29 45 ATOM 45 C LIG 1 2.602 -1.139 1.351 0.00 0.00 +0.070 C BRANCH 45 46 ATOM 46 C LIG 1 3.796 -1.314 2.265 0.00 0.00 -0.045 A ATOM 47 C LIG 1 4.707 -2.361 2.069 0.00 0.00 +0.004 A ATOM 48 C LIG 1 5.810 -2.504 2.912 0.00 0.00 +0.000 A ATOM 49 C LIG 1 6.011 -1.608 3.961 0.00 0.00 +0.000 A ATOM 50 C LIG 1 5.108 -0.568 4.168 0.00 0.00 +0.000 A ATOM 51 C LIG 1 4.005 -0.421 3.325 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 29 45 ENDBRANCH 3 29 TORSDOF 15