REMARK Name = BDB055620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.447 -0.773 -0.101 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.550 -1.731 0.102 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.385 -2.069 -1.077 0.00 0.00 +0.176 C ATOM 4 C LIG 1 0.599 -3.006 -2.039 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -0.374 -3.838 -1.296 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 0.096 -4.184 0.055 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -0.990 -5.146 0.503 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.400 -5.869 -0.785 0.00 0.00 +0.017 C ATOM 9 C LIG 1 -0.748 -5.091 -1.931 0.00 0.00 +0.085 C ATOM 10 C LIG 1 0.299 -2.925 0.942 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -0.492 -0.093 -1.133 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.139 -0.944 -1.816 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.455 0.142 -1.023 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.846 0.286 -0.226 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.567 -1.084 -2.960 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.092 1.325 -1.578 0.00 0.00 +0.103 C ATOM 17 C LIG 1 3.652 2.248 -0.506 0.00 0.00 -0.024 A ATOM 18 C LIG 1 4.042 3.545 -0.900 0.00 0.00 -0.042 A ATOM 19 C LIG 1 4.612 4.425 0.027 0.00 0.00 +0.004 A ATOM 20 C LIG 1 4.791 4.026 1.350 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.418 2.744 1.746 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.877 3.936 -2.345 0.00 0.00 +0.035 C ATOM 23 C LIG 1 2.500 3.519 -2.850 0.00 0.00 +0.007 C ATOM 24 C LIG 1 3.861 1.857 0.824 0.00 0.00 +0.006 A ATOM 25 C LIG 1 2.106 2.079 -2.497 0.00 0.00 +0.027 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.454 -0.496 1.041 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.780 -1.259 0.816 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -3.630 -0.746 -0.356 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -4.823 -1.667 -0.630 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.340 -2.388 0.616 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.105 -1.570 1.878 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.619 -1.285 2.112 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -0.696 1.733 1.759 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -1.641 0.955 1.101 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.043 1.373 0.270 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 0.220 1.225 2.402 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -0.896 3.255 1.543 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -0.304 3.686 0.204 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 0.999 4.160 2.849 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -0.450 4.066 2.697 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -0.816 5.010 2.591 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 7