REMARK Name = BDB053971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.228 0.673 -0.623 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.896 1.221 -1.147 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 2.957 -0.919 0.973 0.00 0.00 +0.092 A ATOM 4 N LIG 1 2.242 -0.129 0.149 0.00 0.00 -0.213 NA ATOM 5 C LIG 1 0.905 -0.160 0.260 0.00 0.00 +0.220 A ATOM 6 N LIG 1 0.258 -0.947 1.131 0.00 0.00 -0.223 NA ATOM 7 C LIG 1 1.004 -1.718 1.939 0.00 0.00 +0.116 A ATOM 8 C LIG 1 2.374 -1.744 1.907 0.00 0.00 +0.049 A BRANCH 3 11 ATOM 9 C LIG 1 4.500 -0.324 -1.648 0.00 0.00 +0.149 C ATOM 10 N LIG 1 5.090 -0.544 -0.343 0.00 0.00 -0.348 N ATOM 11 C LIG 1 4.414 -0.831 0.829 0.00 0.00 +0.068 A ATOM 12 C LIG 1 5.396 -1.020 1.794 0.00 0.00 +0.042 A ATOM 13 C LIG 1 6.683 -0.829 1.213 0.00 0.00 +0.055 A ATOM 14 C LIG 1 6.449 -0.536 -0.118 0.00 0.00 +0.099 A BRANCH 13 15 ATOM 15 C LIG 1 7.960 -0.938 1.907 0.00 0.00 +0.243 C ATOM 16 O LIG 1 8.060 -1.295 3.076 0.00 0.00 -0.270 OA ATOM 17 N LIG 1 9.069 -0.602 1.186 0.00 0.00 -0.325 N ATOM 18 H LIG 1 9.944 -0.574 1.688 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 9.006 -0.146 0.290 0.00 0.00 +0.145 HD ENDBRANCH 13 15 ENDBRANCH 3 11 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 -1.111 1.064 -0.771 0.00 0.00 +0.078 A ATOM 21 C LIG 1 -1.458 1.874 -1.867 0.00 0.00 +0.151 A ATOM 22 C LIG 1 -2.770 2.303 -2.061 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -3.776 1.874 -1.193 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -3.494 1.025 -0.116 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -2.148 0.638 0.069 0.00 0.00 +0.050 A BRANCH 24 26 ATOM 26 N LIG 1 -4.470 0.556 0.772 0.00 0.00 -0.327 N ATOM 27 C LIG 1 -4.561 -0.928 0.809 0.00 0.00 +0.120 C ATOM 28 C LIG 1 -5.880 -1.401 1.462 0.00 0.00 +0.100 C ATOM 29 N LIG 1 -7.106 -0.902 0.806 0.00 0.00 -0.313 NA ATOM 30 H LIG 1 -7.855 -0.886 1.499 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -6.907 0.455 0.258 0.00 0.00 +0.100 C ATOM 32 C LIG 1 -5.761 1.256 0.912 0.00 0.00 +0.120 C ENDBRANCH 24 26 BRANCH 21 33 ATOM 33 O LIG 1 -0.449 2.287 -2.701 0.00 0.00 -0.404 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.604 1.761 -4.015 0.00 0.00 +0.575 C ATOM 35 F LIG 1 -0.890 0.442 -4.001 0.00 0.00 -0.133 F ATOM 36 F LIG 1 -1.564 2.426 -4.692 0.00 0.00 -0.133 F ATOM 37 F LIG 1 0.564 1.927 -4.677 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 1 20 TORSDOF 7