REMARK Name = BDB039874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.203 2.240 -0.848 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -0.301 2.893 -2.133 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.002 3.014 0.361 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.620 1.226 -0.540 0.00 0.00 +0.150 A ATOM 5 C LIG 1 -2.865 1.538 -1.077 0.00 0.00 +0.148 A ATOM 6 C LIG 1 -3.942 0.683 -0.847 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -3.791 -0.457 -0.047 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.555 -0.777 0.539 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.475 0.092 0.281 0.00 0.00 +0.036 A BRANCH 8 10 ATOM 10 C LIG 1 -2.352 -2.019 1.426 0.00 0.00 -0.013 C ATOM 11 C LIG 1 -3.620 -2.888 1.583 0.00 0.00 +0.015 C ATOM 12 C LIG 1 -1.256 -2.918 0.810 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -1.922 -1.578 2.841 0.00 0.00 +0.015 C ENDBRANCH 8 10 BRANCH 5 14 ATOM 14 O LIG 1 -3.100 2.626 -1.869 0.00 0.00 -0.485 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.336 3.814 -1.097 0.00 0.00 +0.264 C BRANCH 15 16 ATOM 16 C LIG 1 -4.818 4.059 -0.932 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -5.641 4.229 -2.056 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -7.010 4.456 -1.904 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.570 4.514 -0.628 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.762 4.343 0.495 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.393 4.116 0.345 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 5 14 ENDBRANCH 1 4 BRANCH 1 23 ATOM 22 C LIG 1 1.236 0.184 -1.871 0.00 0.00 +0.298 C ATOM 23 N LIG 1 1.070 1.189 -0.915 0.00 0.00 -0.179 N ATOM 24 H LIG 1 1.790 1.338 -0.212 0.00 0.00 +0.177 HD ATOM 25 O LIG 1 0.402 -0.082 -2.725 0.00 0.00 -0.265 OA BRANCH 22 31 ATOM 26 C LIG 1 6.499 -1.930 0.028 0.00 0.00 +0.033 A ATOM 27 C LIG 1 5.454 -1.000 0.201 0.00 0.00 +0.070 A ATOM 28 C LIG 1 4.381 -1.017 -0.693 0.00 0.00 +0.138 A ATOM 29 C LIG 1 4.269 -1.894 -1.758 0.00 0.00 +0.021 A ATOM 30 C LIG 1 3.042 -1.578 -2.397 0.00 0.00 +0.063 A ATOM 31 C LIG 1 2.479 -0.531 -1.689 0.00 0.00 +0.192 A ATOM 32 C LIG 1 5.299 -2.819 -1.959 0.00 0.00 +0.013 A ATOM 33 O LIG 1 3.302 -0.187 -0.645 0.00 0.00 -0.450 OA ATOM 34 C LIG 1 6.392 -2.814 -1.067 0.00 0.00 +0.024 A BRANCH 26 36 ATOM 35 C LIG 1 7.500 -1.312 2.200 0.00 0.00 +0.129 C ATOM 36 N LIG 1 7.606 -1.947 0.887 0.00 0.00 -0.336 N ATOM 37 C LIG 1 8.622 -2.987 0.755 0.00 0.00 +0.129 C ENDBRANCH 26 36 ENDBRANCH 22 31 ENDBRANCH 1 23 TORSDOF 8