REMARK Name = BDB053832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.027 -0.650 -2.799 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.924 -0.479 -1.740 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -2.836 -1.294 -1.544 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.819 0.775 -0.857 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -1.571 0.430 0.638 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.874 -0.056 1.310 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.038 0.893 1.052 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.288 1.056 -0.380 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -4.486 0.127 -0.775 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.110 1.592 -1.067 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -0.919 1.543 1.490 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -0.437 1.216 2.779 0.00 0.00 +0.047 A ATOM 13 C LIG 1 0.184 2.167 3.585 0.00 0.00 +0.159 A ATOM 14 F LIG 1 0.623 1.813 4.800 0.00 0.00 -0.202 F ATOM 15 C LIG 1 0.345 3.465 3.132 0.00 0.00 +0.158 A ATOM 16 F LIG 1 0.949 4.383 3.897 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.114 3.822 1.871 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -0.738 2.869 1.056 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -0.629 -0.659 0.701 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 0.262 -0.281 0.583 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.183 -1.822 -3.642 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.440 -2.033 -4.452 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -1.149 -1.747 -5.149 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.157 0.182 -3.058 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.684 -1.099 -0.679 0.00 0.00 -0.340 N ATOM 26 C LIG 1 2.865 0.254 -0.473 0.00 0.00 +0.052 A ATOM 27 C LIG 1 1.974 0.920 -1.323 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.963 2.329 -1.296 0.00 0.00 +0.133 A ATOM 29 C LIG 1 2.811 3.035 -0.444 0.00 0.00 +0.039 A ATOM 30 C LIG 1 3.680 2.348 0.396 0.00 0.00 +0.005 A ATOM 31 F LIG 1 1.112 3.015 -2.074 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.232 -0.073 -2.044 0.00 0.00 -0.002 A ATOM 33 C LIG 1 3.724 0.950 0.395 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.726 -1.300 -1.639 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.416 -2.172 -0.006 0.00 0.00 +0.180 C BRANCH 35 40 ATOM 36 C LIG 1 0.871 -2.871 4.369 0.00 0.00 +0.089 C ATOM 37 C LIG 1 1.800 -2.650 3.247 0.00 0.00 +0.135 A ATOM 38 O LIG 1 3.084 -2.344 3.570 0.00 0.00 -0.360 OA ATOM 39 N LIG 1 3.816 -2.147 2.413 0.00 0.00 -0.081 NA ATOM 40 C LIG 1 2.958 -2.331 1.400 0.00 0.00 +0.103 A ATOM 41 C LIG 1 1.672 -2.677 1.880 0.00 0.00 +0.072 A ENDBRANCH 35 40 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8