REMARK Name = BDB023520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.415 0.479 0.127 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.451 1.047 0.983 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.110 0.836 0.707 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.071 1.335 1.421 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.181 0.849 0.756 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.833 0.084 -0.435 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.030 2.027 2.420 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.329 0.083 -0.376 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.598 -0.489 -1.214 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.214 -1.216 -2.270 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.960 -0.292 -0.974 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.366 0.734 -1.722 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.774 1.895 -2.261 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.287 2.507 -3.406 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.407 1.978 -4.027 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.051 2.746 -5.421 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.019 0.835 -3.518 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.502 0.220 -2.375 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.457 1.528 -0.844 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.924 0.717 0.348 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.682 -0.650 0.544 0.00 0.00 +0.029 C ATOM 22 C LIG 1 6.204 -0.601 0.303 0.00 0.00 +0.035 C ATOM 23 C LIG 1 6.961 0.165 1.382 0.00 0.00 +0.160 C ATOM 24 O LIG 1 6.188 0.299 2.576 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 5.546 -0.923 2.941 0.00 0.00 +0.160 C ATOM 26 C LIG 1 4.440 -1.266 1.941 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 4.070 1.566 1.488 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.921 1.375 1.928 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -2.315 -1.263 -0.352 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.235 -1.914 0.916 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -2.197 -3.435 0.765 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -2.529 -4.067 -0.588 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -1.099 -3.990 -0.140 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -2.540 -4.191 2.031 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -2.881 -3.602 3.049 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -2.450 -5.552 2.015 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -2.124 -6.078 1.213 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -2.635 -6.040 2.881 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -3.540 1.248 1.105 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 C LIG 1 -4.075 2.444 0.341 0.00 0.00 +0.146 A ATOM 41 N LIG 1 -3.312 3.556 0.263 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 -3.818 4.594 -0.441 0.00 0.00 +0.134 A ATOM 43 C LIG 1 -5.046 4.567 -1.059 0.00 0.00 +0.077 A ATOM 44 CL LIG 1 -5.651 5.898 -1.950 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -5.750 3.395 -0.918 0.00 0.00 +0.134 A ATOM 46 N LIG 1 -5.297 2.324 -0.224 0.00 0.00 -0.237 NA ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10