REMARK Name = BDB004444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.020 -2.819 0.895 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.230 -1.905 1.031 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.686 -1.089 0.058 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.238 -0.102 0.609 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -0.210 -0.422 2.089 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.876 0.172 3.152 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.649 -0.330 4.438 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.234 -1.405 4.650 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.907 -1.995 3.579 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.667 -1.482 2.319 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.235 1.342 0.355 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.568 2.265 -0.342 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.127 3.571 -0.581 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.124 3.975 -0.123 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.670 5.577 -0.429 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.935 3.089 0.577 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.494 1.784 0.816 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 1.002 -1.196 -1.355 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.165 -0.330 -1.784 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.957 0.765 -2.639 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.021 1.586 -3.018 0.00 0.00 +0.033 A ATOM 22 C LIG 1 4.309 1.306 -2.546 0.00 0.00 +0.126 A ATOM 23 C LIG 1 4.537 0.210 -1.706 0.00 0.00 +0.033 A ATOM 24 C LIG 1 3.466 -0.604 -1.332 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 5.429 2.170 -2.936 0.00 0.00 +0.056 N ATOM 26 O LIG 1 5.215 3.043 -3.789 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 6.524 1.976 -2.389 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -1.530 -0.284 0.020 0.00 0.00 -0.340 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.238 -1.496 0.274 0.00 0.00 +0.144 C ATOM 30 C LIG 1 -3.559 -1.151 0.981 0.00 0.00 +0.039 C ATOM 31 C LIG 1 -4.563 -0.498 0.024 0.00 0.00 +0.038 C ATOM 32 C LIG 1 -4.867 -1.398 -1.178 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -3.663 -2.121 -1.700 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -2.483 -2.148 -1.061 0.00 0.00 +0.002 C BRANCH 32 35 ATOM 35 O LIG 1 -5.829 -2.379 -0.807 0.00 0.00 -0.388 OA ATOM 36 H LIG 1 -5.370 -3.059 -0.286 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7