REMARK Name = BDB020013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.363 -2.575 -0.216 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.004 -2.478 0.075 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.725 -1.344 -0.307 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.111 -0.317 -1.029 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.256 -0.387 -1.325 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.979 -1.520 -0.914 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.323 -2.510 2.068 0.00 0.00 +0.066 C ATOM 8 C LIG 1 -3.056 -3.743 1.252 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -2.135 -3.745 0.205 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -1.991 -4.968 -0.433 0.00 0.00 +0.125 A ATOM 11 N LIG 1 -2.672 -6.086 -0.113 0.00 0.00 -0.210 NA ATOM 12 C LIG 1 -3.536 -5.963 0.903 0.00 0.00 +0.309 A ATOM 13 F LIG 1 -4.236 -7.053 1.248 0.00 0.00 -0.161 F ATOM 14 N LIG 1 -3.766 -4.841 1.604 0.00 0.00 -0.207 NA ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.164 -1.268 0.019 0.00 0.00 +0.247 C ATOM 16 N LIG 1 2.638 -0.187 0.759 0.00 0.00 -0.296 N ATOM 17 C LIG 1 1.796 0.846 1.359 0.00 0.00 +0.132 C ATOM 18 O LIG 1 2.878 -2.176 -0.403 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.082 0.007 0.839 0.00 0.00 +0.142 C BRANCH 19 20 ATOM 20 C LIG 1 4.577 0.972 -0.214 0.00 0.00 -0.029 A ATOM 21 C LIG 1 4.797 2.322 0.096 0.00 0.00 +0.026 A ATOM 22 C LIG 1 5.232 3.218 -0.888 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 5.481 4.863 -0.420 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 5.448 2.769 -2.195 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 5.982 3.817 -3.460 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.226 1.427 -2.512 0.00 0.00 +0.022 A ATOM 27 C LIG 1 4.791 0.535 -1.529 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -1.957 0.767 -2.009 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -2.561 1.647 -1.029 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -1.885 2.633 -0.296 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -0.693 3.091 -0.437 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -0.249 2.644 -1.236 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -2.818 3.051 0.657 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -2.595 4.170 1.538 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -4.016 2.380 0.475 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -3.857 1.515 -0.536 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6