REMARK Name = BDB057134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.296 1.163 -2.277 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.780 0.637 -1.334 0.00 0.00 -0.034 A ATOM 3 C LIG 1 1.853 -0.092 -1.861 0.00 0.00 +0.005 A ATOM 4 C LIG 1 2.841 -0.628 -1.025 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.800 -0.440 0.363 0.00 0.00 -0.018 A ATOM 6 C LIG 1 1.727 0.295 0.890 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.731 0.823 0.057 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 3.841 -1.012 1.235 0.00 0.00 -0.017 A ATOM 9 C LIG 1 3.499 -1.810 2.336 0.00 0.00 +0.021 A ATOM 10 C LIG 1 4.484 -2.376 3.164 0.00 0.00 +0.055 A ATOM 11 C LIG 1 5.836 -2.111 2.892 0.00 0.00 +0.012 A ATOM 12 C LIG 1 6.194 -1.323 1.802 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.207 -0.783 0.980 0.00 0.00 +0.008 A BRANCH 10 14 ATOM 14 C LIG 1 4.095 -3.223 4.347 0.00 0.00 +0.417 C ATOM 15 F LIG 1 3.883 -2.480 5.467 0.00 0.00 -0.166 F ATOM 16 F LIG 1 2.948 -3.932 4.147 0.00 0.00 -0.166 F ATOM 17 F LIG 1 5.041 -4.147 4.688 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -1.503 -0.157 -2.771 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 -4.777 -0.299 1.361 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.553 -0.852 0.687 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -2.783 -1.857 1.290 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -1.692 -2.404 0.611 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -1.309 -1.883 -0.628 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -2.003 -0.812 -1.192 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.135 -0.319 -0.544 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -3.178 -2.324 2.517 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.154 -2.333 3.498 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -1.648 -0.970 3.963 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -2.062 0.137 3.661 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -0.623 -1.091 4.838 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -0.378 -0.173 5.070 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.988 2.471 -1.815 0.00 0.00 +0.058 C BRANCH 32 33 ATOM 33 C LIG 1 -1.663 3.242 -2.931 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -0.948 3.978 -3.890 0.00 0.00 +0.047 A ATOM 35 CL LIG 1 0.774 4.136 -3.830 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -1.610 4.634 -4.934 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.999 4.574 -5.032 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -3.725 3.868 -4.074 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -3.059 3.219 -3.043 0.00 0.00 +0.128 A ATOM 40 F LIG 1 -3.793 2.563 -2.136 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11