REMARK Name = BDB006787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.526 0.870 2.070 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -6.905 -0.326 1.421 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -5.950 -1.311 1.172 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -4.623 -1.117 1.568 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -4.243 0.064 2.217 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -5.200 1.057 2.468 0.00 0.00 +0.062 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -8.269 -0.436 1.068 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -8.782 0.407 1.303 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -8.932 -1.506 0.512 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -8.405 -2.573 0.193 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -10.459 -1.333 0.307 0.00 0.00 +0.150 C ATOM 12 C LIG 1 -11.149 -0.041 0.782 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -12.506 -0.085 0.001 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -12.017 -0.641 -1.393 0.00 0.00 +0.080 C ATOM 15 N LIG 1 -10.765 -1.384 -1.142 0.00 0.00 -0.300 NA ATOM 16 H LIG 1 -10.789 -2.356 -1.456 0.00 0.00 +0.123 HD BRANCH 13 17 ATOM 17 C LIG 1 -13.183 1.297 -0.113 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -12.522 2.384 -0.716 0.00 0.00 +0.130 A ATOM 19 F LIG 1 -11.283 2.232 -1.203 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -13.099 3.647 -0.826 0.00 0.00 +0.058 A ATOM 21 C LIG 1 -14.373 3.859 -0.321 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 -15.097 5.412 -0.447 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -15.064 2.816 0.286 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -14.476 1.549 0.392 0.00 0.00 +0.009 A ENDBRANCH 13 17 BRANCH 12 25 ATOM 25 C LIG 1 -11.242 0.172 2.287 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -11.134 1.477 2.799 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -10.944 2.495 1.944 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -11.199 1.733 4.168 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -11.053 3.341 4.766 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -11.378 0.682 5.062 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -11.488 -0.621 4.578 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -11.420 -0.875 3.204 0.00 0.00 +0.007 A ENDBRANCH 12 25 BRANCH 13 33 ATOM 33 C LIG 1 -13.397 -1.101 0.637 0.00 0.00 +0.076 C ATOM 34 N LIG 1 -14.080 -1.897 1.137 0.00 0.00 -0.196 NA ENDBRANCH 13 33 BRANCH 14 35 ATOM 35 C LIG 1 -13.071 -1.439 -2.197 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 -12.847 -1.603 -3.730 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -12.876 -0.237 -4.440 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -11.530 -2.315 -4.067 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -14.010 -2.455 -4.282 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 14 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 41 ATOM 40 C LIG 1 -7.213 3.001 2.906 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -7.545 1.774 2.266 0.00 0.00 -0.493 OA ENDBRANCH 1 41 BRANCH 5 42 ATOM 42 C LIG 1 -2.848 0.311 2.670 0.00 0.00 +0.342 C ATOM 43 O LIG 1 -2.526 1.272 3.350 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -2.019 -0.660 2.223 0.00 0.00 -0.421 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.638 -0.513 2.602 0.00 0.00 +0.371 C ATOM 46 C LIG 1 -0.446 -1.133 3.982 0.00 0.00 +0.101 C BRANCH 45 47 ATOM 47 O LIG 1 0.153 -1.229 1.644 0.00 0.00 -0.394 OA BRANCH 47 48 ATOM 48 C LIG 1 1.448 -0.845 1.580 0.00 0.00 +0.513 C ATOM 49 O LIG 1 1.979 0.004 2.278 0.00 0.00 -0.203 OA BRANCH 48 50 ATOM 50 O LIG 1 2.052 -1.558 0.598 0.00 0.00 -0.431 OA BRANCH 50 51 ATOM 51 C LIG 1 3.430 -1.225 0.391 0.00 0.00 +0.263 C BRANCH 51 52 ATOM 52 C LIG 1 3.885 -1.814 -0.943 0.00 0.00 +0.201 C BRANCH 52 53 ATOM 53 O LIG 1 5.242 -1.483 -1.226 0.00 0.00 -0.374 OA BRANCH 53 54 ATOM 54 C LIG 1 5.393 -0.184 -1.808 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 6.721 0.420 -1.355 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 6.609 0.781 0.025 0.00 0.00 -0.375 OA BRANCH 56 57 ATOM 57 C LIG 1 7.760 1.449 0.541 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 C LIG 1 8.940 0.506 0.788 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 O LIG 1 10.013 1.166 1.459 0.00 0.00 -0.375 OA BRANCH 59 60 ATOM 60 C LIG 1 10.876 1.931 0.613 0.00 0.00 +0.188 C BRANCH 60 61 ATOM 61 C LIG 1 11.913 1.065 -0.102 0.00 0.00 +0.200 C BRANCH 61 62 ATOM 62 O LIG 1 12.794 0.488 0.849 0.00 0.00 -0.284 OA BRANCH 62 63 ATOM 63 P LIG 1 14.040 -0.385 0.318 0.00 0.00 +0.478 P ATOM 64 O LIG 1 14.809 -1.060 1.406 0.00 0.00 -0.227 OA BRANCH 63 65 ATOM 65 O LIG 1 14.876 0.683 -0.547 0.00 0.00 -0.282 OA BRANCH 65 66 ATOM 66 C LIG 1 15.702 1.561 0.190 0.00 0.00 +0.207 C BRANCH 66 67 ATOM 67 C LIG 1 16.667 2.196 -0.773 0.00 0.00 -0.021 A ATOM 68 C LIG 1 17.862 1.541 -1.104 0.00 0.00 +0.006 A ATOM 69 C LIG 1 18.754 2.112 -2.012 0.00 0.00 +0.000 A ATOM 70 C LIG 1 18.457 3.339 -2.604 0.00 0.00 +0.000 A ATOM 71 C LIG 1 17.267 3.992 -2.291 0.00 0.00 +0.000 A ATOM 72 C LIG 1 16.372 3.422 -1.383 0.00 0.00 +0.006 A ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 O LIG 1 13.375 -1.355 -0.780 0.00 0.00 -0.282 OA BRANCH 73 74 ATOM 74 C LIG 1 14.165 -1.788 -1.872 0.00 0.00 +0.207 C BRANCH 74 75 ATOM 75 C LIG 1 15.348 -2.622 -1.464 0.00 0.00 -0.021 A ATOM 76 C LIG 1 15.174 -3.765 -0.673 0.00 0.00 +0.006 A ATOM 77 C LIG 1 16.272 -4.545 -0.305 0.00 0.00 +0.000 A ATOM 78 C LIG 1 17.552 -4.191 -0.729 0.00 0.00 +0.000 A ATOM 79 C LIG 1 17.735 -3.059 -1.519 0.00 0.00 +0.000 A ATOM 80 C LIG 1 16.640 -2.277 -1.886 0.00 0.00 +0.006 A ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 63 73 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 5 42 TORSDOF 33