REMARK Name = BDB063086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.377 0.938 -2.057 0.00 0.00 +0.013 C ATOM 2 C LIG 1 0.340 1.012 -0.668 0.00 0.00 +0.022 C ATOM 3 C LIG 1 0.347 2.463 -0.116 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -1.110 2.929 0.083 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -2.013 2.702 -1.150 0.00 0.00 +0.130 C ATOM 6 N LIG 1 -2.581 4.035 -1.525 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 -2.023 4.856 -0.694 0.00 0.00 +0.174 C ATOM 8 N LIG 1 -1.230 4.369 0.281 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -0.357 4.870 0.424 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.258 2.164 -2.359 0.00 0.00 +0.034 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.103 2.612 1.176 0.00 0.00 +0.066 A ATOM 12 N LIG 1 2.065 3.590 1.293 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 2.537 3.483 2.507 0.00 0.00 +0.191 A ATOM 14 N LIG 1 1.912 2.482 3.196 0.00 0.00 -0.333 N ATOM 15 H LIG 1 2.091 2.237 4.158 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 0.990 1.913 2.361 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 3.498 4.222 3.075 0.00 0.00 -0.329 N ATOM 18 H LIG 1 4.015 4.798 2.415 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 4.113 3.799 3.761 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 3 11 BRANCH 7 20 ATOM 20 N LIG 1 -2.177 6.188 -0.690 0.00 0.00 -0.331 N ATOM 21 H LIG 1 -2.268 6.569 0.243 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -2.945 6.470 -1.289 0.00 0.00 +0.145 HD ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 C LIG 1 -1.151 -0.376 -2.300 0.00 0.00 +0.108 C BRANCH 23 25 ATOM 24 C LIG 1 -1.999 -1.506 -0.265 0.00 0.00 +0.261 C ATOM 25 N LIG 1 -2.185 -0.640 -1.321 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -3.124 -0.331 -1.531 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -0.908 -2.033 -0.050 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 -2.323 -3.801 1.725 0.00 0.00 +0.149 C ATOM 29 N LIG 1 -3.305 -2.766 1.471 0.00 0.00 -0.346 N ATOM 30 C LIG 1 -3.174 -1.730 0.560 0.00 0.00 +0.104 A ATOM 31 C LIG 1 -4.354 -0.998 0.644 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -5.196 -1.605 1.604 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.523 -2.696 2.097 0.00 0.00 +0.086 A ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 2 34 ATOM 34 C LIG 1 1.758 0.409 -0.759 0.00 0.00 +0.109 C BRANCH 34 35 ATOM 35 N LIG 1 1.728 -1.021 -1.004 0.00 0.00 -0.310 N ATOM 36 H LIG 1 0.992 -1.560 -0.552 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.868 -1.696 -1.389 0.00 0.00 +0.261 C ATOM 38 O LIG 1 3.907 -1.101 -1.664 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 39 C LIG 1 2.748 -3.147 -1.423 0.00 0.00 +0.106 A ATOM 40 N LIG 1 3.824 -4.028 -1.530 0.00 0.00 -0.333 N ATOM 41 C LIG 1 5.212 -3.617 -1.603 0.00 0.00 +0.150 C ATOM 42 C LIG 1 3.369 -5.325 -1.542 0.00 0.00 +0.100 A ATOM 43 BR LIG 1 4.421 -6.915 -1.674 0.00 0.00 -0.029 Br ATOM 44 C LIG 1 2.003 -5.288 -1.450 0.00 0.00 +0.050 A ATOM 45 BR LIG 1 0.778 -6.709 -1.419 0.00 0.00 -0.048 Br ATOM 46 C LIG 1 1.606 -3.940 -1.383 0.00 0.00 +0.049 A ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 9