REMARK Name = BDB048936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.057 -1.969 -1.901 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.665 -0.807 -1.616 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.665 -0.363 -2.494 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.950 -1.118 -3.641 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.240 -2.290 -3.912 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.241 -2.719 -3.038 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.026 -2.473 -1.062 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -4.312 1.172 -1.630 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -3.579 0.193 -0.758 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -3.831 0.097 0.620 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -3.104 -0.789 1.416 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.167 -1.643 0.833 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -1.933 -1.581 -0.538 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.646 -0.681 -1.336 0.00 0.00 +0.053 A BRANCH 10 15 ATOM 15 O LIG 1 -4.731 0.956 1.185 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.996 0.396 1.630 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -5.910 -0.013 3.103 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -6.556 -0.734 0.757 0.00 0.00 +0.067 C BRANCH 16 19 ATOM 19 C LIG 1 -6.989 1.574 1.550 0.00 0.00 +0.348 C ATOM 20 O LIG 1 -8.189 1.491 1.774 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 -6.404 2.752 1.213 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -5.441 2.607 1.080 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 2.460 0.872 -2.171 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 3.515 0.568 -1.235 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.544 -0.359 -0.830 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 4.346 1.552 -0.762 0.00 0.00 +0.245 C ATOM 27 O LIG 1 4.327 2.708 -1.171 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.354 1.144 0.250 0.00 0.00 +0.051 A ATOM 29 C LIG 1 5.094 0.314 1.349 0.00 0.00 +0.030 A ATOM 30 BR LIG 1 3.371 -0.366 1.774 0.00 0.00 -0.050 Br ATOM 31 C LIG 1 6.131 -0.014 2.235 0.00 0.00 +0.028 A ATOM 32 C LIG 1 7.431 0.482 2.044 0.00 0.00 +0.056 A ATOM 33 C LIG 1 7.676 1.335 0.960 0.00 0.00 +0.013 A ATOM 34 C LIG 1 6.647 1.663 0.074 0.00 0.00 +0.015 A BRANCH 32 35 ATOM 35 C LIG 1 8.530 0.140 3.022 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.536 0.966 4.102 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.776 0.220 2.478 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.420 -1.125 3.516 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10