REMARK Name = BDB005689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.289 1.520 0.206 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.228 0.342 -0.520 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.400 -0.357 -0.272 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.962 0.331 0.801 0.00 0.00 +0.095 A ATOM 5 C LIG 1 3.111 -0.144 1.434 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.642 -1.313 0.921 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.125 -1.966 -0.146 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.018 -1.503 -0.783 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.261 1.466 1.087 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.341 3.833 1.231 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.896 3.322 1.274 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.591 2.550 0.033 0.00 0.00 -0.296 N ATOM 13 C LIG 1 -0.412 3.356 -1.198 0.00 0.00 +0.110 C ATOM 14 C LIG 1 0.879 4.172 -1.206 0.00 0.00 +0.047 C ATOM 15 C LIG 1 0.775 5.513 -0.489 0.00 0.00 +0.161 C ATOM 16 O LIG 1 -0.084 5.550 0.641 0.00 0.00 -0.378 OA ATOM 17 C LIG 1 0.100 4.466 1.554 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 4.850 -1.939 1.513 0.00 0.00 +0.201 A ATOM 19 N LIG 1 5.571 -1.323 2.465 0.00 0.00 -0.270 N ATOM 20 H LIG 1 5.465 -0.419 2.889 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 6.591 -2.140 2.769 0.00 0.00 +0.440 A ATOM 22 O LIG 1 7.466 -1.905 3.586 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 6.485 -3.274 2.009 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 5.325 -3.098 1.191 0.00 0.00 -0.053 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.611 -2.247 -1.963 0.00 0.00 +0.022 A ATOM 26 C LIG 1 1.230 -3.593 -1.884 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.848 -4.275 -3.035 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 0.352 -5.915 -2.955 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 0.868 -3.595 -4.243 0.00 0.00 +0.130 A ATOM 30 N LIG 1 1.247 -2.301 -4.372 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 1.628 -1.671 -3.234 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.912 -0.102 -1.304 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -2.032 -0.860 -0.555 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -2.790 0.010 0.449 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -4.053 -0.687 0.967 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.888 -2.198 1.214 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.628 -3.026 0.160 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.413 -2.597 1.306 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.583 -2.185 0.086 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5