REMARK Name = BDB045099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 1.909 1.109 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.133 0.573 1.407 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.034 -0.044 2.201 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.735 0.498 2.709 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.951 -1.403 2.495 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -2.977 -1.940 3.464 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -3.175 -3.442 3.299 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -1.841 -4.166 3.361 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -0.868 -3.612 2.342 0.00 0.00 +0.162 C ATOM 10 O LIG 1 0.062 -4.302 1.921 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.004 -2.188 1.926 0.00 0.00 +0.025 C ATOM 12 C LIG 1 -0.001 -1.663 0.903 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -0.118 -0.163 0.748 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.632 0.760 0.039 0.00 0.00 +0.089 A ATOM 15 N LIG 1 0.081 1.999 0.250 0.00 0.00 -0.354 N ATOM 16 H LIG 1 0.420 2.865 -0.157 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 -0.200 -2.208 -0.508 0.00 0.00 +0.055 A ATOM 18 N LIG 1 0.923 -2.562 -1.191 0.00 0.00 -0.244 NA ATOM 19 C LIG 1 0.781 -3.002 -2.466 0.00 0.00 +0.105 A ATOM 20 C LIG 1 -0.450 -3.131 -3.094 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -1.592 -2.768 -2.393 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -1.468 -2.293 -1.090 0.00 0.00 +0.024 A BRANCH 19 23 ATOM 23 S LIG 1 2.270 -3.394 -3.365 0.00 0.00 -0.032 S BRANCH 23 24 ATOM 24 C LIG 1 2.939 -1.806 -3.361 0.00 0.00 +0.173 A ATOM 25 N LIG 1 3.450 -1.283 -2.208 0.00 0.00 -0.333 N ATOM 26 H LIG 1 3.476 -1.770 -1.321 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 3.891 -0.015 -2.489 0.00 0.00 +0.067 A ATOM 28 C LIG 1 3.573 0.165 -3.837 0.00 0.00 +0.090 A ATOM 29 C LIG 1 3.867 1.394 -4.455 0.00 0.00 +0.030 A ATOM 30 C LIG 1 4.486 2.400 -3.700 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.806 2.187 -2.354 0.00 0.00 +0.002 A ATOM 32 C LIG 1 4.521 0.968 -1.716 0.00 0.00 +0.028 A ATOM 33 N LIG 1 2.994 -0.962 -4.368 0.00 0.00 -0.222 NA ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -1.805 3.020 1.557 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -2.764 2.947 2.312 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.327 4.173 1.008 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -1.514 6.514 0.571 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -2.050 5.349 1.388 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6