REMARK Name = BDB039988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.056 1.014 -0.593 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.044 1.830 -0.878 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.175 3.040 -0.864 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.156 0.940 -1.235 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.448 1.277 -1.597 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.348 0.240 -1.881 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.896 -1.102 -1.816 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.575 -1.429 -1.449 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.716 -0.374 -1.158 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.279 -0.397 -0.745 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.695 0.866 0.456 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.376 0.514 0.057 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.352 1.448 -0.200 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.664 2.798 -0.053 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.944 3.195 0.331 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.936 2.246 0.579 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.834 -0.312 0.739 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.957 -1.373 -0.390 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.095 -2.288 0.334 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.305 -1.531 1.558 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.174 0.283 1.193 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.622 1.092 0.183 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.793 -0.412 -0.404 0.00 0.00 +0.151 C ATOM 24 N LIG 1 8.387 -0.950 0.867 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.254 -0.668 1.589 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.310 -1.341 2.723 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.457 -2.093 2.726 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 9.096 -1.846 1.608 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.103 -2.856 -1.377 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.066 -3.769 -1.676 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.643 -3.182 -0.138 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.072 -3.099 -2.232 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.777 0.551 -2.289 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.815 0.666 -1.263 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.879 -0.434 -0.288 0.00 0.00 +0.093 C ATOM 36 C LIG 1 -7.201 0.630 0.807 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -8.692 0.893 1.038 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -6.545 1.635 -0.191 0.00 0.00 +0.093 C BRANCH 36 39 ATOM 39 C LIG 1 -6.409 0.489 2.101 0.00 0.00 +0.117 C ATOM 40 CL LIG 1 -6.856 -0.988 2.988 0.00 0.00 -0.125 Cl ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8