REMARK Name = BDB052624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.661 2.493 -0.760 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.608 1.882 0.478 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.809 1.235 0.686 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.536 1.485 -0.472 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -3.829 0.958 -0.607 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -4.376 0.178 0.430 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.610 -0.052 1.587 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.318 0.469 1.741 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -1.817 2.257 -1.347 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.436 3.315 -1.356 0.00 0.00 +0.074 C BRANCH 10 12 ATOM 11 C LIG 1 1.383 5.633 -1.627 0.00 0.00 +0.004 C ATOM 12 C LIG 1 0.269 4.796 -1.019 0.00 0.00 +0.004 C ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 0.487 1.956 1.436 0.00 0.00 +0.158 C BRANCH 13 14 ATOM 14 C LIG 1 1.637 1.036 1.097 0.00 0.00 -0.028 A ATOM 15 C LIG 1 1.437 -0.319 0.799 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.520 -1.154 0.509 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.832 -0.661 0.515 0.00 0.00 -0.017 A ATOM 18 C LIG 1 4.032 0.690 0.835 0.00 0.00 +0.009 A ATOM 19 C LIG 1 2.950 1.526 1.127 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 4.971 -1.539 0.209 0.00 0.00 -0.004 A ATOM 21 C LIG 1 5.758 -1.405 -0.953 0.00 0.00 +0.067 A ATOM 22 C LIG 1 6.886 -2.214 -1.159 0.00 0.00 +0.015 A ATOM 23 C LIG 1 7.225 -3.192 -0.226 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.446 -3.358 0.915 0.00 0.00 +0.001 A ATOM 25 C LIG 1 5.333 -2.539 1.132 0.00 0.00 +0.009 A BRANCH 21 26 ATOM 26 C LIG 1 5.459 -0.413 -2.003 0.00 0.00 +0.337 C ATOM 27 O LIG 1 6.249 0.382 -2.475 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 4.205 -0.545 -2.465 0.00 0.00 -0.477 OA ATOM 29 H LIG 1 4.120 0.138 -3.161 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 21 26 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 6 30 ATOM 30 C LIG 1 -5.765 -0.432 0.318 0.00 0.00 +0.175 C BRANCH 30 31 ATOM 31 C LIG 1 -5.760 -1.944 0.172 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -6.448 -2.748 1.095 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.461 -4.137 0.955 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.791 -4.739 -0.109 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.109 -3.953 -1.035 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.095 -2.565 -0.898 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -6.504 0.142 -0.761 0.00 0.00 -0.383 OA ATOM 38 H LIG 1 -7.059 -0.562 -1.136 0.00 0.00 +0.211 HD ENDBRANCH 30 37 ENDBRANCH 6 30 TORSDOF 10