REMARK Name = BDB023588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.804 -0.706 -0.411 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.421 0.338 0.458 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.076 0.513 0.734 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.432 1.487 1.623 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.924 1.226 1.594 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.268 0.149 0.674 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.028 2.323 2.272 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.085 -0.290 0.183 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.438 -1.303 -0.677 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.495 -2.088 -1.230 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.786 -1.512 -0.980 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.163 0.625 -0.482 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.490 0.171 -0.614 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.313 0.628 -1.648 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.823 1.550 -2.568 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.843 2.132 -3.824 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.516 2.015 -2.467 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.694 1.558 -1.433 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.644 -2.355 -1.121 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.283 -0.911 -0.750 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.671 0.100 -1.839 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.078 0.037 -2.507 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.412 0.591 -3.784 0.00 0.00 +0.001 C ATOM 24 C LIG 1 4.092 -0.030 -3.280 0.00 0.00 +0.007 C ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 O LIG 1 5.066 -0.605 0.412 0.00 0.00 -0.384 OA ATOM 26 H LIG 1 4.710 -1.133 1.148 0.00 0.00 +0.211 HD ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 27 ATOM 27 O LIG 1 -1.919 -0.915 1.376 0.00 0.00 -0.346 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.302 -1.392 2.571 0.00 0.00 +0.179 C BRANCH 28 29 ATOM 29 C LIG 1 -1.734 -2.827 2.777 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -2.058 -3.265 4.200 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -3.171 -3.083 3.213 0.00 0.00 +0.019 C BRANCH 29 32 ATOM 32 C LIG 1 -1.056 -3.829 1.900 0.00 0.00 +0.219 C ATOM 33 O LIG 1 0.049 -4.273 2.174 0.00 0.00 -0.275 OA ATOM 34 N LIG 1 -1.729 -4.157 0.764 0.00 0.00 -0.329 N ATOM 35 H LIG 1 -2.482 -3.564 0.441 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -1.215 -4.680 0.068 0.00 0.00 +0.145 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 37 ATOM 37 C LIG 1 -1.908 2.023 2.318 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -2.598 3.091 1.493 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -1.835 4.024 0.882 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -2.483 4.932 0.118 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -3.846 4.940 -0.063 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -4.628 6.090 -1.055 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -4.535 3.958 0.608 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -3.945 3.029 1.394 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10