REMARK Name = BDB063087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.318 0.277 0.122 0.00 0.00 +0.013 C ATOM 2 C LIG 1 -0.177 0.004 -0.292 0.00 0.00 +0.022 C ATOM 3 C LIG 1 -0.385 -1.489 -0.779 0.00 0.00 +0.066 C ATOM 4 C LIG 1 0.678 -2.389 -0.165 0.00 0.00 +0.107 C ATOM 5 C LIG 1 0.969 -1.964 1.268 0.00 0.00 +0.130 C ATOM 6 N LIG 1 1.599 -3.151 1.906 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 1.128 -4.122 1.167 0.00 0.00 +0.174 C ATOM 8 N LIG 1 0.470 -3.815 0.012 0.00 0.00 -0.312 N ATOM 9 H LIG 1 -0.491 -4.132 -0.036 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.799 -0.699 1.251 0.00 0.00 +0.034 C ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.799 -1.956 -0.578 0.00 0.00 +0.066 A ATOM 12 N LIG 1 -2.576 -2.240 -1.682 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -3.747 -2.591 -1.218 0.00 0.00 +0.191 A ATOM 14 N LIG 1 -3.784 -2.511 0.145 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -4.597 -2.680 0.717 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 -2.544 -2.119 0.572 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 -4.820 -2.962 -1.923 0.00 0.00 -0.329 N ATOM 18 H LIG 1 -4.649 -3.187 -2.900 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -5.553 -3.528 -1.512 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 3 11 BRANCH 7 20 ATOM 20 N LIG 1 1.317 -5.428 1.400 0.00 0.00 -0.331 N ATOM 21 H LIG 1 0.614 -6.061 1.051 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 1.653 -5.631 2.333 0.00 0.00 +0.145 HD ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 C LIG 1 1.585 1.733 0.558 0.00 0.00 +0.108 C BRANCH 23 25 ATOM 24 C LIG 1 3.950 2.117 -0.056 0.00 0.00 +0.261 C ATOM 25 N LIG 1 2.974 1.961 0.905 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.251 1.841 1.868 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.676 2.106 -1.254 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 6.481 2.065 -1.770 0.00 0.00 +0.149 C ATOM 29 N LIG 1 6.447 2.250 -0.333 0.00 0.00 -0.345 N ATOM 30 C LIG 1 5.304 2.269 0.457 0.00 0.00 +0.105 A ATOM 31 C LIG 1 5.747 2.472 1.762 0.00 0.00 +0.047 A ATOM 32 C LIG 1 7.150 2.559 1.735 0.00 0.00 +0.036 A ATOM 33 BR LIG 1 8.223 2.830 3.245 0.00 0.00 -0.049 Br ATOM 34 C LIG 1 7.568 2.419 0.441 0.00 0.00 +0.101 A ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 2 35 ATOM 35 C LIG 1 -0.706 0.972 -1.377 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 N LIG 1 -2.153 0.954 -1.466 0.00 0.00 -0.310 N ATOM 37 H LIG 1 -2.580 0.178 -1.962 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -2.933 1.655 -0.567 0.00 0.00 +0.261 C ATOM 39 O LIG 1 -2.427 2.402 0.267 0.00 0.00 -0.269 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.366 1.415 -0.659 0.00 0.00 +0.105 A ATOM 41 N LIG 1 -5.305 1.932 0.223 0.00 0.00 -0.345 N ATOM 42 C LIG 1 -5.023 2.799 1.350 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.566 1.501 -0.111 0.00 0.00 +0.101 A ATOM 44 C LIG 1 -6.445 0.724 -1.229 0.00 0.00 +0.036 A ATOM 45 BR LIG 1 -7.820 -0.143 -2.155 0.00 0.00 -0.049 Br ATOM 46 C LIG 1 -5.088 0.672 -1.590 0.00 0.00 +0.047 A ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9