REMARK Name = BDB004447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.319 -0.721 -2.874 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.666 -1.049 -1.902 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.082 -1.197 -0.594 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.011 -1.566 0.316 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -1.154 -1.778 -0.664 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -2.429 -2.301 -0.476 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -3.288 -2.392 -1.578 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.867 -1.986 -2.856 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.575 -1.501 -3.054 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -0.748 -1.418 -1.948 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.331 -2.859 1.080 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.690 -4.032 0.380 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.998 -5.214 1.059 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.956 -5.243 2.449 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.334 -6.697 3.287 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.610 -4.101 3.165 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.301 -2.918 2.486 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 2.433 -0.895 -0.155 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.667 0.575 0.112 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.602 1.084 1.419 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.773 2.450 1.660 0.00 0.00 +0.033 A ATOM 22 C LIG 1 3.018 3.313 0.585 0.00 0.00 +0.126 A ATOM 23 C LIG 1 3.103 2.823 -0.721 0.00 0.00 +0.033 A ATOM 24 C LIG 1 2.924 1.457 -0.952 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 3.182 4.748 0.833 0.00 0.00 +0.056 N ATOM 26 O LIG 1 3.749 5.424 -0.039 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 2.771 5.195 1.915 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.122 -0.465 1.219 0.00 0.00 -0.343 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.407 0.035 1.563 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 C LIG 1 -1.929 1.049 0.575 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -1.059 1.946 -0.060 0.00 0.00 +0.011 A ATOM 32 C LIG 1 -1.531 2.906 -0.967 0.00 0.00 -0.022 A ATOM 33 C LIG 1 -2.903 2.970 -1.229 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -3.783 2.095 -0.590 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.300 1.145 0.311 0.00 0.00 +0.006 A BRANCH 32 36 ATOM 36 C LIG 1 -0.561 3.837 -1.643 0.00 0.00 +0.191 C BRANCH 36 37 ATOM 37 O LIG 1 0.132 4.620 -0.678 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -0.480 4.765 0.065 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9