REMARK Name = BDB052134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.925 -1.366 -0.783 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.148 -1.536 -1.625 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.039 -2.684 -1.482 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.779 -2.744 -2.821 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.815 -1.289 -3.281 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.484 -0.736 -2.793 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.231 -2.219 0.058 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.984 -2.433 -0.325 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.323 -3.685 0.796 0.00 0.00 -0.070 S ATOM 10 C LIG 1 3.344 -2.620 1.686 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.375 -1.371 1.059 0.00 0.00 +0.086 A ATOM 12 C LIG 1 4.160 -0.330 1.630 0.00 0.00 +0.009 A ATOM 13 C LIG 1 4.881 -0.612 2.811 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.832 -1.865 3.413 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.063 -2.888 2.862 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.600 -1.292 -0.094 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.202 1.003 1.002 0.00 0.00 -0.016 A ATOM 18 C LIG 1 4.000 2.167 1.767 0.00 0.00 +0.011 A ATOM 19 C LIG 1 4.045 3.435 1.181 0.00 0.00 +0.039 A ATOM 20 C LIG 1 4.293 3.551 -0.180 0.00 0.00 +0.123 A ATOM 21 F LIG 1 4.331 4.765 -0.744 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.499 2.425 -0.963 0.00 0.00 +0.039 A ATOM 23 C LIG 1 4.456 1.159 -0.374 0.00 0.00 +0.011 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.695 -0.029 -0.863 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -0.946 1.073 -0.077 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -0.917 0.855 1.444 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -0.020 1.879 2.146 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.080 3.214 1.409 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.197 3.532 0.645 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.517 2.468 -0.409 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.078 -0.576 -1.196 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -3.040 -0.269 -0.338 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.050 -0.737 0.561 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -3.998 -0.412 -2.414 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.388 -1.041 -0.504 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -5.169 -2.279 0.361 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -7.716 -0.900 -1.193 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.386 -1.371 -1.548 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.086 -0.913 -2.417 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7