REMARK Name = BDB023373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.239 1.611 0.748 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -2.681 1.734 2.123 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.726 2.528 -0.260 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.996 -1.131 0.926 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -2.568 -0.052 0.237 0.00 0.00 +0.153 A ATOM 6 C LIG 1 -3.421 -0.261 -0.855 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.709 -1.564 -1.256 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -3.117 -2.644 -0.603 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -2.265 -2.431 0.485 0.00 0.00 +0.051 A BRANCH 4 10 ATOM 10 O LIG 1 -1.137 -0.857 1.957 0.00 0.00 -0.490 OA BRANCH 10 12 ATOM 11 C LIG 1 -0.460 -1.151 4.219 0.00 0.00 +0.048 C ATOM 12 C LIG 1 -1.117 -1.813 3.021 0.00 0.00 +0.226 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 7 13 ATOM 13 O LIG 1 -4.506 -1.854 -2.340 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.699 -1.175 -2.442 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -6.616 -1.110 -1.390 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -7.826 -0.437 -1.568 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -8.122 0.153 -2.797 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.213 0.067 -3.853 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.003 -0.605 -3.678 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 -0.583 1.728 0.788 0.00 0.00 -0.179 N ATOM 21 H LIG 1 -0.234 1.732 1.738 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.244 1.373 -0.284 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -0.200 1.065 -1.380 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 1.654 1.384 0.054 0.00 0.00 +0.192 A ATOM 25 O LIG 1 2.537 0.912 -0.887 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 3.789 1.010 -0.367 0.00 0.00 +0.139 A ATOM 27 C LIG 1 3.738 1.544 0.908 0.00 0.00 +0.056 A ATOM 28 C LIG 1 4.948 1.712 1.586 0.00 0.00 +0.134 A ATOM 29 C LIG 1 6.151 1.343 0.970 0.00 0.00 +0.043 A ATOM 30 C LIG 1 6.194 0.798 -0.329 0.00 0.00 -0.038 A ATOM 31 F LIG 1 4.971 2.221 2.826 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.968 0.631 -1.010 0.00 0.00 +0.051 A ATOM 33 C LIG 1 2.364 1.786 1.175 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 C LIG 1 7.485 0.389 -1.019 0.00 0.00 +0.019 C ATOM 35 C LIG 1 8.759 1.176 -0.827 0.00 0.00 +0.009 C ATOM 36 C LIG 1 8.636 -0.202 -0.242 0.00 0.00 +0.009 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8