REMARK Name = BDB004726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.598 1.199 -1.908 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.284 1.652 -0.748 0.00 0.00 -0.024 A ATOM 3 C LIG 1 1.508 0.994 -0.504 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.361 1.388 0.539 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.980 2.451 1.355 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.768 3.108 1.135 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.072 2.712 0.094 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.559 0.660 0.704 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.703 -0.099 0.052 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.584 0.925 1.594 0.00 0.00 +0.248 C ATOM 11 O LIG 1 4.683 1.889 2.343 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.695 -0.068 1.579 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.454 -1.439 1.417 0.00 0.00 +0.014 A ATOM 14 C LIG 1 6.523 -2.340 1.413 0.00 0.00 +0.016 A ATOM 15 C LIG 1 7.827 -1.870 1.577 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 9.269 -3.092 1.571 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 8.073 -0.510 1.756 0.00 0.00 +0.016 A ATOM 18 C LIG 1 7.006 0.391 1.763 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.161 -0.158 -1.745 0.00 0.00 -0.320 N ATOM 20 H LIG 1 -0.415 -0.845 -1.780 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.962 -0.481 -0.632 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -2.511 -1.779 -0.536 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -3.286 -2.060 0.608 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -3.829 -3.357 0.726 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -3.620 -4.333 -0.267 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.874 -4.042 -1.397 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -3.492 -1.108 1.543 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -2.949 0.097 1.336 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -2.326 -2.774 -1.530 0.00 0.00 +0.013 A ATOM 30 N LIG 1 -2.200 0.447 0.297 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 -4.660 -3.795 1.893 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -5.124 -4.929 1.960 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -4.897 -2.904 2.896 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -4.532 -1.956 2.846 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -5.466 -3.184 3.681 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.562 2.247 -2.579 0.00 0.00 +0.110 C BRANCH 36 38 ATOM 37 C LIG 1 -3.942 1.802 -2.346 0.00 0.00 +0.104 C ATOM 38 N LIG 1 -2.822 2.639 -1.907 0.00 0.00 -0.306 NA ATOM 39 C LIG 1 -3.143 4.043 -2.174 0.00 0.00 +0.104 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8