REMARK Name = BDB037854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.912 -2.979 0.076 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.861 -2.062 -0.092 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.944 -0.930 -0.890 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.283 -0.241 -0.726 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.111 -0.954 0.050 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -2.162 -0.669 -1.722 0.00 0.00 +0.057 C ATOM 7 C LIG 1 -3.384 -1.178 -0.929 0.00 0.00 +0.167 C ATOM 8 N LIG 1 0.415 -2.047 0.432 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -3.166 -2.645 -0.496 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.098 -3.453 -0.555 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 1.065 -2.931 1.394 0.00 0.00 +0.114 C ATOM 12 C LIG 1 0.735 -2.512 2.835 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.780 -3.020 3.820 0.00 0.00 +0.162 C ATOM 14 O LIG 1 2.328 -4.245 3.344 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 3.160 -4.056 2.196 0.00 0.00 +0.162 C ATOM 16 C LIG 1 2.587 -3.033 1.219 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 7 17 ATOM 17 N LIG 1 -3.660 -0.377 0.272 0.00 0.00 -0.299 N ATOM 18 H LIG 1 -3.046 -0.502 1.065 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -4.759 0.442 0.370 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.617 0.542 -0.497 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 -4.877 1.221 1.631 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -3.747 1.702 2.308 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -3.891 2.434 3.499 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -5.182 2.697 3.986 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -6.307 2.236 3.301 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.156 1.503 2.124 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 -2.673 2.967 4.215 0.00 0.00 +0.417 C ATOM 28 F LIG 1 -2.236 4.144 3.691 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -2.887 3.200 5.540 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.615 2.111 4.157 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 4 31 ATOM 31 C LIG 1 0.690 1.078 -1.240 0.00 0.00 +0.268 C ATOM 32 N LIG 1 1.865 1.162 -2.000 0.00 0.00 -0.283 N ATOM 33 O LIG 1 0.006 2.073 -0.998 0.00 0.00 -0.268 OA BRANCH 32 34 ATOM 34 C LIG 1 2.248 2.471 -2.531 0.00 0.00 +0.110 C BRANCH 34 35 ATOM 35 C LIG 1 2.855 3.433 -1.505 0.00 0.00 +0.034 C BRANCH 35 36 ATOM 36 C LIG 1 4.294 3.109 -1.090 0.00 0.00 +0.085 C BRANCH 36 37 ATOM 37 N LIG 1 5.229 2.941 -2.219 0.00 0.00 -0.308 NA ATOM 38 C LIG 1 6.517 2.442 -1.720 0.00 0.00 +0.104 C ATOM 39 C LIG 1 5.447 4.200 -2.938 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 BRANCH 32 40 ATOM 40 C LIG 1 2.668 -0.005 -2.390 0.00 0.00 +0.227 C BRANCH 40 41 ATOM 41 C LIG 1 3.734 -0.372 -1.439 0.00 0.00 +0.082 C ATOM 42 N LIG 1 4.590 -0.705 -0.726 0.00 0.00 -0.195 NA ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 4 31 BRANCH 6 43 ATOM 43 C LIG 1 -2.375 0.736 -2.227 0.00 0.00 -0.001 C ATOM 44 C LIG 1 -1.781 1.186 -3.541 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.264 0.984 -3.422 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 -1.231 -5.320 -0.345 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.812 -4.321 0.644 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 13