REMARK Name = BDB020038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.247 -0.673 0.928 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.584 0.247 -0.072 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.911 0.673 -0.241 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.889 0.188 0.644 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.573 -0.730 1.659 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.242 -1.151 1.792 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.251 1.631 -1.303 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.067 1.335 -2.397 0.00 0.00 +0.081 A ATOM 9 C LIG 1 -3.328 2.366 -3.316 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.767 3.624 -3.134 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.950 3.817 -2.038 0.00 0.00 +0.111 A ATOM 12 N LIG 1 -1.678 2.853 -1.133 0.00 0.00 -0.254 NA BRANCH 8 13 ATOM 13 C LIG 1 -3.642 -0.035 -2.606 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -2.716 -1.029 -2.494 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.187 -0.197 -3.847 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.637 -0.335 -1.731 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.984 -1.114 0.047 0.00 0.00 -0.303 N ATOM 18 H LIG 1 1.636 -0.853 -0.862 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.150 -1.147 1.140 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.488 -1.562 2.241 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.389 -1.495 0.135 0.00 0.00 +0.125 C BRANCH 21 25 ATOM 22 C LIG 1 4.544 3.411 0.724 0.00 0.00 +0.044 C ATOM 23 C LIG 1 4.844 1.960 0.945 0.00 0.00 -0.047 A ATOM 24 C LIG 1 3.985 0.972 0.455 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.293 -0.377 0.654 0.00 0.00 +0.062 A ATOM 26 N LIG 1 5.431 -0.759 1.295 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 6.251 0.210 1.753 0.00 0.00 +0.111 A ATOM 28 C LIG 1 6.008 1.564 1.599 0.00 0.00 +0.023 A ENDBRANCH 21 25 BRANCH 21 29 ATOM 29 C LIG 1 3.788 -2.039 -1.223 0.00 0.00 +0.015 C ATOM 30 C LIG 1 5.137 -1.834 -1.877 0.00 0.00 +0.006 C ATOM 31 C LIG 1 3.920 -1.158 -2.448 0.00 0.00 +0.006 C ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 32 ATOM 32 C LIG 1 -3.634 -1.236 2.613 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -4.724 -1.874 1.908 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -5.949 -1.310 1.619 0.00 0.00 +0.296 A ATOM 35 N LIG 1 -6.439 -0.163 1.921 0.00 0.00 -0.250 NA ATOM 36 H LIG 1 -5.772 0.372 2.472 0.00 0.00 +0.191 HD ATOM 37 O LIG 1 -6.721 -2.192 0.871 0.00 0.00 -0.431 OA ATOM 38 C LIG 1 -5.857 -3.283 0.740 0.00 0.00 +0.217 A ATOM 39 C LIG 1 -4.685 -3.115 1.339 0.00 0.00 +0.129 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8