REMARK Name = BDB034222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.590 0.349 -0.441 0.00 0.00 -0.279 N ATOM 2 C LIG 1 5.125 -0.955 -0.571 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.767 -1.958 -0.819 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.679 -0.918 -0.337 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.331 0.384 0.005 0.00 0.00 -0.015 A ATOM 6 C LIG 1 2.014 0.698 0.288 0.00 0.00 +0.051 A ATOM 7 C LIG 1 1.045 -0.315 0.219 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.420 -1.627 -0.124 0.00 0.00 +0.046 A ATOM 9 C LIG 1 2.754 -1.940 -0.407 0.00 0.00 +0.017 A ATOM 10 C LIG 1 4.545 1.249 0.018 0.00 0.00 +0.145 C ENDROOT BRANCH 1 15 ATOM 11 O LIG 1 10.857 1.621 0.202 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.696 1.236 0.079 0.00 0.00 +0.223 C ATOM 13 C LIG 1 8.799 1.343 -1.218 0.00 0.00 +0.080 C ATOM 14 C LIG 1 7.921 0.077 -1.477 0.00 0.00 +0.048 C ATOM 15 C LIG 1 7.021 0.682 -0.332 0.00 0.00 +0.116 C ATOM 16 C LIG 1 7.649 0.494 1.141 0.00 0.00 +0.243 C ATOM 17 O LIG 1 7.046 0.290 2.194 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.426 2.059 -0.977 0.00 0.00 +0.048 C ATOM 19 N LIG 1 9.019 0.682 1.148 0.00 0.00 -0.254 N ATOM 20 H LIG 1 9.492 0.652 2.040 0.00 0.00 +0.158 HD ENDBRANCH 1 15 BRANCH 7 21 ATOM 21 O LIG 1 -0.219 0.111 0.521 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.329 -0.799 0.394 0.00 0.00 +0.190 C ATOM 23 C LIG 1 -2.598 0.059 0.091 0.00 0.00 +0.097 C ATOM 24 C LIG 1 -2.958 0.931 1.317 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -3.021 0.173 2.645 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -1.789 -0.691 2.883 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -1.498 -1.601 1.692 0.00 0.00 +0.046 C BRANCH 23 28 ATOM 28 N LIG 1 -3.623 -0.816 -0.516 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.458 -0.073 -1.500 0.00 0.00 +0.094 C ATOM 30 C LIG 1 -5.630 -1.023 -1.105 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -4.861 -1.074 0.253 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 32 C LIG 1 -7.129 -0.472 -1.152 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -7.735 0.013 -2.336 0.00 0.00 +0.047 A ATOM 34 CL LIG 1 -6.866 0.018 -3.831 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -9.049 0.490 -2.363 0.00 0.00 +0.058 A ATOM 36 C LIG 1 -9.798 0.482 -1.199 0.00 0.00 +0.125 A ATOM 37 F LIG 1 -11.058 0.936 -1.219 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -9.262 0.003 -0.016 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -7.948 -0.471 0.002 0.00 0.00 +0.008 A ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 5