REMARK Name = BDB043491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.308 -1.795 -0.967 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.761 -2.012 -1.814 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.611 -1.739 -2.780 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.180 -1.635 0.248 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.148 -1.933 -1.343 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 -2.501 -0.449 -1.094 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -1.860 0.444 -1.665 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 -3.767 -0.175 -0.294 0.00 0.00 +0.381 C ATOM 9 F LIG 1 -3.696 -0.717 0.961 0.00 0.00 -0.187 F ATOM 10 F LIG 1 -4.822 -0.833 -0.890 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 -4.090 1.329 -0.193 0.00 0.00 +0.290 C ATOM 12 N LIG 1 -5.160 1.734 -0.984 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -5.721 1.013 -1.424 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.478 2.105 0.538 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.717 3.076 -0.896 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 -6.821 3.156 0.178 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 -7.448 4.479 0.318 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 -8.277 4.880 -0.839 0.00 0.00 +0.112 C ATOM 19 C LIG 1 -9.780 4.635 -0.631 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -10.317 5.340 0.496 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -9.342 5.604 1.516 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -8.245 4.532 1.568 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.477 -2.904 -0.196 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 -2.041 -4.372 -0.422 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -2.311 -5.221 0.835 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.796 -5.501 1.059 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.448 -6.120 -0.174 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.194 -5.299 -1.435 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.704 -5.032 -1.642 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.682 -1.726 -1.658 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 2.677 -1.306 -0.678 0.00 0.00 -0.302 N ATOM 32 H LIG 1 2.429 -1.437 0.296 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.755 -0.538 -1.038 0.00 0.00 +0.233 C ATOM 34 O LIG 1 4.005 -0.256 -2.210 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 4.620 -0.025 0.124 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 5.841 0.628 -0.449 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 5.559 1.122 -1.308 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 7.062 -0.420 -0.941 0.00 0.00 +0.098 S ATOM 39 O LIG 1 6.604 -1.782 -0.819 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 7.587 0.120 -2.171 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 8.178 -0.120 0.270 0.00 0.00 -0.164 NA ATOM 42 C LIG 1 8.852 1.206 0.237 0.00 0.00 +0.126 C ATOM 43 C LIG 1 9.716 1.421 1.494 0.00 0.00 +0.101 C ATOM 44 N LIG 1 8.981 1.340 2.774 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 8.630 2.664 3.284 0.00 0.00 +0.105 C ATOM 46 C LIG 1 7.774 0.494 2.653 0.00 0.00 +0.101 C ATOM 47 C LIG 1 7.922 -0.649 1.633 0.00 0.00 +0.126 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 3.861 0.963 1.030 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 3.131 2.079 0.319 0.00 0.00 -0.045 A ATOM 50 C LIG 1 3.820 3.212 -0.133 0.00 0.00 +0.004 A ATOM 51 C LIG 1 3.142 4.229 -0.807 0.00 0.00 +0.000 A ATOM 52 C LIG 1 1.770 4.124 -1.032 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.073 3.006 -0.580 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.749 1.990 0.095 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 55 ATOM 55 C LIG 1 2.074 -3.020 -2.391 0.00 0.00 +0.058 C BRANCH 55 57 ATOM 56 C LIG 1 2.102 -4.550 -0.319 0.00 0.00 +0.004 C ATOM 57 C LIG 1 2.297 -4.300 -1.621 0.00 0.00 -0.032 C ENDBRANCH 55 57 ENDBRANCH 30 55 ENDBRANCH 1 30 TORSDOF 19