REMARK Name = BDB021453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.547 0.820 -2.189 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.096 1.061 -1.065 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.716 2.018 -0.268 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.321 2.324 1.097 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.187 1.053 1.911 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.143 0.571 1.864 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.636 0.143 0.666 0.00 0.00 +0.133 A ATOM 8 C LIG 1 2.843 -0.564 0.855 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.558 -1.119 -0.212 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.050 -0.960 -1.498 0.00 0.00 +0.006 A ATOM 11 C LIG 1 1.863 -0.253 -1.698 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.133 0.320 -0.629 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.789 2.817 -0.868 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.140 2.078 -0.986 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.972 2.819 -1.891 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.611 2.664 -2.783 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.834 1.962 0.394 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.043 1.127 0.522 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -4.782 -0.299 0.273 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.023 -1.161 0.399 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.306 -0.596 0.279 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.439 -1.416 0.365 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.299 -2.792 0.543 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.030 -3.358 0.641 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.460 0.897 0.123 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -5.896 -2.547 0.566 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -6.158 1.584 -0.316 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 4.846 -1.880 0.025 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 N LIG 1 6.011 -1.266 -0.625 0.00 0.00 -0.296 NA ATOM 30 C LIG 1 7.182 -2.162 -0.660 0.00 0.00 +0.116 C ATOM 31 C LIG 1 8.307 -1.817 0.331 0.00 0.00 +0.129 C ATOM 32 C LIG 1 8.758 -0.359 0.221 0.00 0.00 +0.034 C ATOM 33 C LIG 1 7.722 0.531 -0.466 0.00 0.00 +0.018 C ATOM 34 C LIG 1 6.296 0.091 -0.143 0.00 0.00 +0.085 C BRANCH 31 35 ATOM 35 O LIG 1 7.886 -2.094 1.670 0.00 0.00 -0.391 OA ATOM 36 H LIG 1 7.092 -1.562 1.839 0.00 0.00 +0.210 HD ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8