REMARK Name = BDB006786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.658 0.699 0.543 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.835 -0.303 0.510 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.721 1.514 0.892 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -2.720 2.739 0.910 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.578 0.020 -0.018 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.328 1.066 0.258 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.128 2.387 0.265 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.479 2.667 0.044 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.389 1.630 -0.189 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.932 0.304 -0.229 0.00 0.00 +0.062 A BRANCH 5 12 ATOM 11 C LIG 1 0.816 -2.275 -0.620 0.00 0.00 +0.277 C ATOM 12 O LIG 1 0.042 -1.250 -0.004 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 9 13 ATOM 13 C LIG 1 3.827 1.985 -0.334 0.00 0.00 +0.342 C ATOM 14 O LIG 1 4.242 3.133 -0.338 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 4.587 0.867 -0.408 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 6.010 1.085 -0.348 0.00 0.00 +0.371 C ATOM 17 C LIG 1 6.408 1.123 1.129 0.00 0.00 +0.101 C BRANCH 16 18 ATOM 18 O LIG 1 6.647 -0.029 -0.992 0.00 0.00 -0.394 OA BRANCH 18 19 ATOM 19 C LIG 1 7.943 0.170 -1.318 0.00 0.00 +0.514 C ATOM 20 O LIG 1 8.604 1.169 -1.088 0.00 0.00 -0.203 OA BRANCH 19 21 ATOM 21 O LIG 1 8.410 -0.965 -1.899 0.00 0.00 -0.425 OA BRANCH 21 22 ATOM 22 C LIG 1 9.801 -0.940 -2.236 0.00 0.00 +0.244 C ATOM 23 C LIG 1 10.738 -1.239 -1.064 0.00 0.00 +0.195 C ATOM 24 O LIG 1 11.884 -1.950 -1.589 0.00 0.00 -0.339 OA ATOM 25 C LIG 1 11.646 -2.235 -2.970 0.00 0.00 +0.280 C ATOM 26 C LIG 1 10.148 -2.033 -3.235 0.00 0.00 +0.213 C BRANCH 26 27 ATOM 27 O LIG 1 9.892 -1.613 -4.580 0.00 0.00 -0.383 OA ATOM 28 H LIG 1 10.191 -2.335 -5.162 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 25 29 ATOM 29 O LIG 1 12.431 -1.355 -3.769 0.00 0.00 -0.365 OA ATOM 30 H LIG 1 11.813 -0.770 -4.248 0.00 0.00 +0.213 HD ENDBRANCH 25 29 BRANCH 23 31 ATOM 31 C LIG 1 10.172 -2.038 0.134 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 O LIG 1 11.270 -2.344 1.020 0.00 0.00 -0.387 OA ATOM 33 H LIG 1 12.063 -2.414 0.446 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 9.469 -3.366 -0.188 0.00 0.00 +0.189 C BRANCH 34 35 ATOM 35 O LIG 1 10.324 -4.243 -0.914 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 11.056 -4.457 -0.306 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 23 31 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 3 37 ATOM 37 C LIG 1 -3.950 0.681 1.304 0.00 0.00 +0.150 C ATOM 38 C LIG 1 -5.191 1.529 1.655 0.00 0.00 +0.074 C ATOM 39 C LIG 1 -6.365 0.543 1.366 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -5.829 -0.131 0.051 0.00 0.00 +0.080 C ATOM 41 N LIG 1 -4.351 -0.241 0.198 0.00 0.00 -0.300 NA ATOM 42 H LIG 1 -3.922 0.082 -0.676 0.00 0.00 +0.123 HD BRANCH 38 43 ATOM 43 C LIG 1 -5.198 2.199 3.024 0.00 0.00 -0.004 A ATOM 44 C LIG 1 -5.789 3.468 3.157 0.00 0.00 +0.145 A ATOM 45 F LIG 1 -6.332 4.049 2.077 0.00 0.00 -0.204 F ATOM 46 C LIG 1 -5.826 4.135 4.383 0.00 0.00 +0.076 A ATOM 47 CL LIG 1 -6.565 5.684 4.519 0.00 0.00 -0.081 Cl ATOM 48 C LIG 1 -5.268 3.541 5.510 0.00 0.00 +0.023 A ATOM 49 C LIG 1 -4.683 2.280 5.406 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -4.650 1.613 4.175 0.00 0.00 +0.007 A ENDBRANCH 38 43 BRANCH 39 51 ATOM 51 C LIG 1 -7.718 1.256 1.166 0.00 0.00 +0.010 A ATOM 52 C LIG 1 -7.895 2.223 0.159 0.00 0.00 +0.130 A ATOM 53 F LIG 1 -6.883 2.535 -0.662 0.00 0.00 -0.205 F ATOM 54 C LIG 1 -9.098 2.902 -0.026 0.00 0.00 +0.058 A ATOM 55 C LIG 1 -10.173 2.623 0.803 0.00 0.00 +0.044 A ATOM 56 CL LIG 1 -11.662 3.456 0.591 0.00 0.00 -0.083 Cl ATOM 57 C LIG 1 -10.046 1.675 1.812 0.00 0.00 +0.020 A ATOM 58 C LIG 1 -8.832 0.997 1.990 0.00 0.00 +0.009 A ENDBRANCH 39 51 BRANCH 39 59 ATOM 59 C LIG 1 -6.420 -0.490 2.444 0.00 0.00 +0.076 C ATOM 60 N LIG 1 -6.468 -1.283 3.292 0.00 0.00 -0.196 NA ENDBRANCH 39 59 BRANCH 40 61 ATOM 61 C LIG 1 -6.483 -1.490 -0.287 0.00 0.00 +0.026 C BRANCH 61 62 ATOM 62 C LIG 1 -6.428 -1.977 -1.765 0.00 0.00 -0.036 C ATOM 63 C LIG 1 -7.086 -3.374 -1.819 0.00 0.00 +0.010 C ATOM 64 C LIG 1 -7.230 -1.036 -2.681 0.00 0.00 +0.010 C ATOM 65 C LIG 1 -4.993 -2.102 -2.296 0.00 0.00 +0.010 C ENDBRANCH 61 62 ENDBRANCH 40 61 ENDBRANCH 3 37 TORSDOF 21