REMARK Name = BDB023399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.429 0.468 2.475 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.425 1.906 2.611 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.724 -0.387 3.608 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -3.095 -1.967 -0.309 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -2.337 -1.433 0.752 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.446 -0.082 1.136 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -3.329 0.759 0.470 0.00 0.00 +0.148 A ATOM 8 C LIG 1 -4.113 0.239 -0.562 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.988 -1.099 -0.955 0.00 0.00 +0.008 A BRANCH 4 11 ATOM 10 C LIG 1 -3.813 -3.867 -1.906 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -2.939 -3.446 -0.704 0.00 0.00 -0.013 C ATOM 12 C LIG 1 -1.470 -3.728 -1.089 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.333 -4.344 0.488 0.00 0.00 +0.015 C ENDBRANCH 4 11 BRANCH 7 14 ATOM 14 O LIG 1 -3.553 2.048 0.854 0.00 0.00 -0.485 OA BRANCH 14 15 ATOM 15 C LIG 1 -2.910 2.979 -0.028 0.00 0.00 +0.264 C BRANCH 15 16 ATOM 16 C LIG 1 -3.408 4.365 0.300 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -3.027 4.983 1.500 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -3.485 6.263 1.816 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.330 6.937 0.937 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.722 6.330 -0.256 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.266 5.049 -0.572 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 N LIG 1 0.106 0.024 2.011 0.00 0.00 -0.179 N ATOM 23 H LIG 1 0.533 -0.638 2.645 0.00 0.00 +0.177 HD ATOM 24 C LIG 1 0.727 0.468 0.838 0.00 0.00 +0.298 C ATOM 25 O LIG 1 0.144 1.153 0.010 0.00 0.00 -0.265 OA BRANCH 24 26 ATOM 26 C LIG 1 2.092 0.000 0.699 0.00 0.00 +0.192 A ATOM 27 O LIG 1 2.730 0.251 -0.492 0.00 0.00 -0.450 OA ATOM 28 C LIG 1 3.982 -0.270 -0.410 0.00 0.00 +0.139 A ATOM 29 C LIG 1 4.174 -0.861 0.826 0.00 0.00 +0.056 A ATOM 30 C LIG 1 5.419 -1.448 1.074 0.00 0.00 +0.134 A ATOM 31 C LIG 1 6.412 -1.421 0.087 0.00 0.00 +0.043 A ATOM 32 C LIG 1 6.208 -0.815 -1.169 0.00 0.00 -0.038 A ATOM 33 F LIG 1 5.671 -2.039 2.250 0.00 0.00 -0.205 F ATOM 34 C LIG 1 4.949 -0.224 -1.415 0.00 0.00 +0.051 A ATOM 35 C LIG 1 2.959 -0.684 1.538 0.00 0.00 +0.066 A BRANCH 32 36 ATOM 36 C LIG 1 7.271 -0.770 -2.254 0.00 0.00 +0.019 C ATOM 37 C LIG 1 8.739 -0.670 -1.917 0.00 0.00 +0.009 C ATOM 38 C LIG 1 8.189 -1.944 -2.493 0.00 0.00 +0.009 C ENDBRANCH 32 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 8