REMARK Name = BDB064135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.557 -1.677 -0.210 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.951 -1.373 -0.534 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.414 -0.082 -0.407 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.683 0.825 0.010 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.766 -2.580 -0.501 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.889 -3.612 0.215 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.481 -3.208 -0.188 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.724 -1.041 -0.820 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.969 -1.425 0.083 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.421 -1.135 -1.267 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.095 -0.873 -2.422 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.791 -0.661 -1.717 0.00 0.00 +0.142 C BRANCH 12 17 ATOM 13 C LIG 1 6.263 0.663 0.496 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.282 -0.552 -0.196 0.00 0.00 +0.047 A ATOM 15 C LIG 1 5.159 -0.969 -0.907 0.00 0.00 +0.129 A ATOM 16 F LIG 1 5.208 -2.143 -1.553 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.997 -0.197 -0.952 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.975 1.018 -0.255 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.098 1.444 0.462 0.00 0.00 +0.009 A BRANCH 13 22 ATOM 20 C LIG 1 7.764 -0.806 2.955 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.111 0.483 2.299 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.438 1.098 1.251 0.00 0.00 +0.042 A ATOM 23 S LIG 1 8.217 2.580 0.857 0.00 0.00 -0.075 S ATOM 24 C LIG 1 9.370 2.286 2.087 0.00 0.00 +0.156 A ATOM 25 N LIG 1 9.219 1.174 2.769 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -1.996 -3.493 1.633 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.940 -3.548 1.871 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.874 0.224 -0.836 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -3.993 0.752 -2.300 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -3.114 1.990 -2.563 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.463 1.131 -2.590 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -3.592 -0.352 -3.298 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -4.361 1.192 0.151 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.872 2.079 0.167 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.863 0.743 1.355 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -5.162 -0.424 1.583 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.992 1.786 2.415 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -3.746 2.547 2.854 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -4.338 1.515 3.764 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -6.250 2.487 2.422 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -7.247 3.081 2.436 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10