REMARK Name = BDB045643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.808 -0.617 0.219 0.00 0.00 +0.164 A ATOM 2 S LIG 1 -0.538 -0.662 1.392 0.00 0.00 -0.052 S ATOM 3 C LIG 1 0.639 -0.698 0.142 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -0.014 -0.692 -1.075 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -1.393 -0.668 -1.026 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.075 -0.705 0.433 0.00 0.00 -0.010 A ATOM 7 C LIG 1 2.951 0.068 -0.341 0.00 0.00 +0.011 A ATOM 8 C LIG 1 4.330 0.071 -0.090 0.00 0.00 +0.024 A ATOM 9 C LIG 1 4.865 -0.708 0.935 0.00 0.00 +0.035 A ATOM 10 C LIG 1 3.996 -1.479 1.714 0.00 0.00 +0.024 A ATOM 11 C LIG 1 2.618 -1.481 1.464 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 6.237 -0.753 1.258 0.00 0.00 -0.269 N ATOM 13 H LIG 1 6.492 -1.373 2.010 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 7.292 -0.212 0.535 0.00 0.00 +0.308 C ATOM 15 N LIG 1 8.476 -0.354 1.246 0.00 0.00 -0.269 N ATOM 16 H LIG 1 8.375 -0.561 2.228 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 7.194 0.312 -0.566 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 9.782 -0.038 0.812 0.00 0.00 +0.036 A ATOM 19 C LIG 1 10.806 -0.094 1.766 0.00 0.00 +0.043 A ATOM 20 C LIG 1 12.122 0.197 1.403 0.00 0.00 +0.043 A ATOM 21 CL LIG 1 13.367 0.127 2.590 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 12.437 0.542 0.093 0.00 0.00 +0.020 A ATOM 23 C LIG 1 11.425 0.592 -0.863 0.00 0.00 +0.003 A ATOM 24 C LIG 1 10.104 0.301 -0.505 0.00 0.00 +0.023 A ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 25 ATOM 25 N LIG 1 -3.093 -0.595 0.649 0.00 0.00 -0.279 N ATOM 26 H LIG 1 -3.214 -0.502 1.649 0.00 0.00 +0.155 HD BRANCH 25 32 ATOM 27 C LIG 1 -4.688 2.444 -2.740 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -4.959 1.488 -1.622 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -6.243 1.238 -1.313 0.00 0.00 -0.218 NA ATOM 30 C LIG 1 -6.486 0.343 -0.344 0.00 0.00 +0.127 A ATOM 31 C LIG 1 -5.442 -0.269 0.328 0.00 0.00 +0.087 A ATOM 32 C LIG 1 -4.146 0.041 -0.045 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -3.903 0.916 -1.028 0.00 0.00 -0.217 NA BRANCH 30 34 ATOM 34 N LIG 1 -7.817 0.045 0.024 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -8.167 -1.372 -0.218 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -9.619 -1.656 0.236 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -10.621 -0.755 -0.367 0.00 0.00 -0.313 NA ATOM 38 H LIG 1 -10.595 -0.885 -1.379 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -10.225 0.641 -0.082 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -8.798 0.983 -0.566 0.00 0.00 +0.121 C ENDBRANCH 30 34 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 6