REMARK Name = BDB022360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.056 -0.975 0.995 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.660 -1.242 0.552 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.073 -2.498 0.794 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.230 -2.741 0.331 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.959 -1.752 -0.337 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.416 -0.489 -0.553 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -1.795 -3.487 1.526 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.191 -4.780 1.802 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -3.053 -3.231 2.043 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -3.702 -4.020 2.728 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -0.888 -0.250 -0.092 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.661 -1.923 1.724 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -3.643 0.229 0.625 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -3.302 0.598 -0.266 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -5.210 1.349 2.128 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -5.054 0.627 0.792 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -5.502 1.543 -0.357 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -6.813 1.848 -0.449 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -7.176 2.638 -1.478 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -6.292 3.127 -2.410 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -4.980 2.758 -2.237 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -4.555 1.971 -1.230 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 1.123 0.568 -1.159 0.00 0.00 -0.313 N ATOM 24 H LIG 1 0.502 1.258 -1.579 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 2.506 0.824 -1.299 0.00 0.00 +0.054 A ATOM 26 C LIG 1 3.000 1.569 -2.386 0.00 0.00 +0.110 A ATOM 27 C LIG 1 4.375 1.738 -2.493 0.00 0.00 +0.149 A ATOM 28 CL LIG 1 5.117 2.633 -3.765 0.00 0.00 -0.061 Cl ATOM 29 N LIG 1 5.282 1.236 -1.629 0.00 0.00 -0.229 NA ATOM 30 C LIG 1 4.796 0.529 -0.585 0.00 0.00 +0.129 A ATOM 31 C LIG 1 3.437 0.298 -0.395 0.00 0.00 +0.057 A BRANCH 30 32 ATOM 32 C LIG 1 5.771 -0.103 0.364 0.00 0.00 +0.265 C ATOM 33 N LIG 1 7.018 0.483 0.602 0.00 0.00 -0.302 N ATOM 34 C LIG 1 8.023 -0.278 1.324 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.430 1.792 0.117 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.421 -1.152 0.909 0.00 0.00 -0.268 OA ENDBRANCH 30 32 BRANCH 26 37 ATOM 37 C LIG 1 2.117 2.138 -3.354 0.00 0.00 +0.104 C ATOM 38 N LIG 1 1.359 2.599 -4.102 0.00 0.00 -0.191 NA ENDBRANCH 26 37 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 7