REMARK Name = BDB006758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.662 -1.665 1.056 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -4.969 -0.970 1.513 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -5.757 -0.713 0.190 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.535 -0.384 -0.748 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.496 -1.392 -0.409 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.695 -2.261 -0.917 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.714 -1.649 2.651 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -6.242 -0.858 3.687 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -6.079 0.474 3.636 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.950 -1.424 4.747 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -7.602 -0.432 5.995 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.146 -2.801 4.795 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.634 -3.604 3.777 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.926 -3.035 2.713 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -6.786 0.419 0.354 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -8.070 0.149 0.869 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -8.404 -1.100 1.220 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -9.030 1.141 1.054 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -8.719 2.453 0.734 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -9.889 3.693 0.954 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -7.458 2.770 0.239 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.499 1.764 0.056 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -1.321 -1.011 1.051 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.484 -1.163 0.054 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.439 -1.145 1.847 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.497 -0.948 3.056 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 0.940 -0.569 0.363 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -0.012 -0.636 1.404 0.00 0.00 +0.076 A ATOM 29 C LIG 1 0.376 -0.346 2.713 0.00 0.00 +0.028 A ATOM 30 C LIG 1 1.700 0.001 2.994 0.00 0.00 +0.017 A ATOM 31 C LIG 1 2.650 0.058 1.969 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.264 -0.219 0.649 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 1.402 -0.896 -1.960 0.00 0.00 +0.277 C ATOM 34 O LIG 1 0.464 -0.871 -0.892 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.051 0.410 2.330 0.00 0.00 +0.342 C ATOM 36 O LIG 1 4.384 0.819 3.429 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 4.876 0.169 1.286 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.274 0.416 1.526 0.00 0.00 +0.369 C ATOM 39 C LIG 1 6.871 -0.799 2.233 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 6.900 0.565 0.241 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.092 1.203 0.251 0.00 0.00 +0.403 C ATOM 42 N LIG 1 8.565 1.269 -1.025 0.00 0.00 -0.278 N ATOM 43 H LIG 1 8.037 0.733 -1.699 0.00 0.00 +0.152 HD ATOM 44 O LIG 1 8.662 1.628 1.242 0.00 0.00 -0.226 OA BRANCH 42 45 ATOM 45 C LIG 1 9.911 1.719 -1.340 0.00 0.00 +0.080 C ATOM 46 C LIG 1 9.992 2.219 -2.787 0.00 0.00 +0.050 C ATOM 47 C LIG 1 11.386 2.035 -3.377 0.00 0.00 +0.161 C ATOM 48 O LIG 1 12.372 2.176 -2.363 0.00 0.00 -0.380 OA ATOM 49 C LIG 1 12.345 1.111 -1.410 0.00 0.00 +0.161 C ATOM 50 C LIG 1 10.936 0.613 -1.100 0.00 0.00 +0.050 C ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 51 ATOM 51 C LIG 1 -6.383 -1.966 -0.324 0.00 0.00 +0.076 C ATOM 52 N LIG 1 -6.795 -2.966 -0.750 0.00 0.00 -0.196 NA ENDBRANCH 3 51 BRANCH 4 53 ATOM 53 C LIG 1 -4.853 -0.351 -2.262 0.00 0.00 +0.026 C BRANCH 53 54 ATOM 54 C LIG 1 -3.824 0.351 -3.198 0.00 0.00 -0.036 C ATOM 55 C LIG 1 -4.316 0.182 -4.651 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -2.419 -0.259 -3.092 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -3.741 1.857 -2.893 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 14