REMARK Name = BDB040893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.325 -1.663 -0.187 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.200 -0.574 -0.056 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.791 0.734 0.116 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.942 1.516 -0.116 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.003 0.748 -0.386 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.063 2.995 -0.146 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.382 1.104 0.413 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.371 -0.146 0.921 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.590 -0.525 -0.127 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.034 -1.413 0.092 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.936 -2.191 -0.245 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.194 1.761 -0.837 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.800 3.027 -0.707 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.369 3.668 -1.809 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.343 3.047 -3.049 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.889 3.660 -4.107 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.760 1.798 -3.207 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.191 1.154 -2.106 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.563 -1.515 0.185 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.877 -1.357 -0.280 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.853 -2.302 0.042 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.530 -3.395 0.845 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.234 -3.539 1.338 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.252 -2.598 1.019 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.827 0.007 0.983 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.358 -0.547 0.320 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.432 0.913 1.817 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.798 1.672 2.542 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.920 0.971 1.778 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.704 -0.134 1.417 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.107 -0.035 1.392 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.712 1.179 1.755 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.934 2.275 2.129 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.543 2.170 2.144 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.949 -1.234 1.025 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.170 -2.054 2.087 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.371 -2.009 0.066 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.178 -0.901 0.543 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -1.382 -2.634 -2.474 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -1.627 -2.856 -0.987 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 6