REMARK Name = BDB040897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.194 1.795 -0.993 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.071 1.334 0.002 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.891 0.151 0.699 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.956 0.067 1.615 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.758 1.126 1.512 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -3.240 -0.998 2.609 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.771 -0.790 0.436 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.242 -0.559 -0.989 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.223 1.889 0.531 0.00 0.00 -0.238 N ATOM 10 C LIG 1 -0.120 0.944 -1.343 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.860 1.342 -1.987 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.243 -0.602 1.560 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.639 -1.735 2.299 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.586 -1.634 3.320 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.149 -0.400 3.609 0.00 0.00 +0.123 A ATOM 16 F LIG 1 3.059 -0.301 4.587 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.786 0.734 2.895 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.840 0.634 1.872 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 8 19 ATOM 19 N LIG 1 1.038 -1.216 -1.266 0.00 0.00 -0.299 N ATOM 20 H LIG 1 1.746 -0.636 -1.705 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.163 -2.584 -1.276 0.00 0.00 +0.245 C ATOM 22 O LIG 1 0.232 -3.339 -1.015 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 2.499 -3.125 -1.643 0.00 0.00 +0.037 A ATOM 24 C LIG 1 3.679 -2.409 -1.401 0.00 0.00 +0.016 A ATOM 25 C LIG 1 4.924 -2.954 -1.747 0.00 0.00 -0.050 A ATOM 26 C LIG 1 6.184 -2.174 -1.516 0.00 0.00 +0.044 C ATOM 27 C LIG 1 4.971 -4.216 -2.355 0.00 0.00 +0.003 A ATOM 28 C LIG 1 3.799 -4.938 -2.582 0.00 0.00 +0.001 A ATOM 29 C LIG 1 2.565 -4.398 -2.221 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 8 19 BRANCH 1 31 ATOM 30 C LIG 1 -0.420 4.116 -0.623 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -1.137 3.143 -1.548 0.00 0.00 +0.112 C ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -3.942 3.102 0.178 0.00 0.00 +0.210 C ATOM 33 C LIG 1 -4.700 3.738 1.352 0.00 0.00 +0.042 C BRANCH 32 34 ATOM 34 C LIG 1 -4.877 2.830 -0.982 0.00 0.00 +0.412 C ATOM 35 F LIG 1 -5.419 3.996 -1.421 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -4.231 2.293 -2.043 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -5.901 2.012 -0.666 0.00 0.00 -0.168 F ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 6