REMARK Name = BDB039986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.336 -0.513 1.602 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.965 -0.444 2.107 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.451 -0.868 3.140 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.770 0.277 1.113 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.116 0.593 1.165 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.667 1.296 0.086 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.838 1.655 -1.005 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.471 1.317 -1.047 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.954 0.624 0.043 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.437 0.139 0.300 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.900 -1.598 2.203 0.00 0.00 -0.035 A ATOM 12 C LIG 1 2.710 -1.136 1.595 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.471 -1.063 2.258 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.416 -1.523 3.574 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.563 -1.997 4.211 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.784 -2.021 3.539 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.294 -1.618 1.408 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.328 -2.717 1.799 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.639 -2.937 0.393 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.336 -2.382 0.051 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 5.967 -0.227 1.400 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 7.342 0.710 -1.240 0.00 0.00 +0.151 C ATOM 23 N LIG 1 6.034 1.092 -0.779 0.00 0.00 -0.320 N ATOM 24 C LIG 1 5.405 0.710 0.380 0.00 0.00 +0.134 A ATOM 25 N LIG 1 4.230 1.307 0.425 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 4.072 2.045 -0.722 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 5.167 1.913 -1.431 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.604 1.704 -2.215 0.00 0.00 +0.418 C ATOM 29 F LIG 1 0.183 0.678 -2.645 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.241 2.727 -1.918 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.312 2.108 -3.306 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.133 1.678 0.091 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -5.860 1.148 -1.066 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -7.238 1.637 -1.118 0.00 0.00 +0.089 C ATOM 35 C LIG 1 -7.858 0.745 -2.189 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -7.188 -0.613 -1.935 0.00 0.00 +0.021 C ATOM 37 C LIG 1 -5.974 -0.315 -1.054 0.00 0.00 +0.085 C BRANCH 35 38 ATOM 38 C LIG 1 -7.567 1.287 -3.591 0.00 0.00 +0.113 C ATOM 39 CL LIG 1 -8.430 0.346 -4.838 0.00 0.00 -0.125 Cl ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8