REMARK Name = BDB014323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.030 -1.899 -0.322 0.00 0.00 -0.331 N ATOM 2 C LIG 1 -1.409 -1.836 -0.156 0.00 0.00 +0.109 A ATOM 3 C LIG 1 -1.798 -3.071 0.351 0.00 0.00 +0.095 A ATOM 4 N LIG 1 -3.074 -3.401 0.620 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 -3.945 -2.420 0.335 0.00 0.00 +0.241 A ATOM 6 N LIG 1 -3.660 -1.195 -0.156 0.00 0.00 -0.205 NA ATOM 7 C LIG 1 -0.651 -3.870 0.510 0.00 0.00 +0.056 A ATOM 8 C LIG 1 -2.380 -0.859 -0.409 0.00 0.00 +0.147 A ATOM 9 C LIG 1 0.443 -3.141 0.084 0.00 0.00 +0.052 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.834 -3.584 0.008 0.00 0.00 -0.001 A ATOM 11 C LIG 1 2.809 -3.053 0.860 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.137 -3.495 0.791 0.00 0.00 -0.050 A ATOM 13 C LIG 1 5.164 -2.924 1.722 0.00 0.00 +0.044 C ATOM 14 C LIG 1 4.479 -4.487 -0.134 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.509 -5.036 -0.971 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.193 -4.583 -0.903 0.00 0.00 +0.010 A ENDBRANCH 9 10 BRANCH 5 17 ATOM 17 C LIG 1 -5.405 -2.690 0.602 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -6.338 -1.917 0.444 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -5.644 -3.940 1.069 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -6.614 -3.963 1.197 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.071 0.407 -0.901 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.251 0.774 -0.435 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.157 1.389 -1.012 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.916 1.156 -2.324 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -2.548 2.808 -1.036 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -1.906 3.305 0.293 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -3.236 4.013 0.612 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -3.532 4.008 -0.899 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 1 29 ATOM 29 C LIG 1 0.794 -0.853 -0.934 0.00 0.00 +0.161 C BRANCH 29 31 ATOM 30 C LIG 1 1.740 1.455 -0.555 0.00 0.00 +0.128 A ATOM 31 C LIG 1 1.171 0.288 -0.001 0.00 0.00 +0.014 A ATOM 32 C LIG 1 0.990 0.228 1.391 0.00 0.00 +0.012 A ATOM 33 C LIG 1 1.373 1.292 2.208 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.966 2.427 1.659 0.00 0.00 +0.133 A ATOM 35 C LIG 1 2.131 2.516 0.276 0.00 0.00 +0.092 A BRANCH 30 37 ATOM 36 C LIG 1 2.187 2.691 -2.548 0.00 0.00 +0.277 C ATOM 37 O LIG 1 1.883 1.452 -1.920 0.00 0.00 -0.495 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 O LIG 1 2.311 3.397 2.559 0.00 0.00 -0.406 OA BRANCH 38 39 ATOM 39 C LIG 1 3.470 4.156 2.236 0.00 0.00 +0.575 C ATOM 40 F LIG 1 3.887 4.805 3.347 0.00 0.00 -0.133 F ATOM 41 F LIG 1 4.480 3.362 1.808 0.00 0.00 -0.133 F ATOM 42 F LIG 1 3.193 5.079 1.288 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 11