REMARK Name = BDB050811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.804 -0.439 1.238 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -1.245 0.901 1.352 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.389 1.281 0.635 0.00 0.00 +0.026 A ATOM 4 S LIG 1 -2.741 2.957 0.901 0.00 0.00 -0.096 S ATOM 5 C LIG 1 -1.420 3.159 1.953 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.111 0.360 -0.173 0.00 0.00 -0.030 A ATOM 7 C LIG 1 -2.633 -0.966 -0.231 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.710 1.995 2.114 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -1.506 -1.365 0.470 0.00 0.00 +0.046 A ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 0.290 -0.900 1.948 0.00 0.00 -0.491 OA BRANCH 10 11 ATOM 11 C LIG 1 1.493 -0.655 1.200 0.00 0.00 +0.235 C BRANCH 11 12 ATOM 12 C LIG 1 2.653 -1.294 1.954 0.00 0.00 +0.100 C BRANCH 12 15 ATOM 13 C LIG 1 5.574 -2.878 2.428 0.00 0.00 +0.088 C ATOM 14 C LIG 1 5.145 -1.823 1.497 0.00 0.00 +0.126 A ATOM 15 C LIG 1 3.963 -1.149 1.268 0.00 0.00 +0.086 A ATOM 16 N LIG 1 4.151 -0.238 0.254 0.00 0.00 -0.214 NA ATOM 17 C LIG 1 5.412 -0.393 -0.103 0.00 0.00 +0.228 A ATOM 18 O LIG 1 6.079 -1.350 0.620 0.00 0.00 -0.440 OA BRANCH 17 19 ATOM 19 C LIG 1 6.169 0.310 -1.136 0.00 0.00 +0.037 A ATOM 20 C LIG 1 7.502 -0.011 -1.431 0.00 0.00 +0.013 A ATOM 21 C LIG 1 8.197 0.682 -2.429 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.571 1.703 -3.138 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.248 2.034 -2.856 0.00 0.00 +0.001 A ATOM 24 C LIG 1 5.553 1.340 -1.863 0.00 0.00 +0.013 A ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 C LIG 1 -4.367 0.707 -0.947 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 C LIG 1 -5.658 0.156 -0.315 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 -6.087 1.061 0.845 0.00 0.00 +0.334 C ATOM 28 O LIG 1 -6.934 1.938 0.817 0.00 0.00 -0.248 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.448 0.777 1.998 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 -5.766 1.458 2.628 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 O LIG 1 -6.632 0.097 -1.367 0.00 0.00 -0.356 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.810 -0.646 -1.001 0.00 0.00 +0.274 C BRANCH 32 33 ATOM 33 C LIG 1 -8.811 -0.744 -2.149 0.00 0.00 +0.413 C ATOM 34 F LIG 1 -9.870 -1.506 -1.779 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -8.263 -1.324 -3.241 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -9.291 0.464 -2.510 0.00 0.00 -0.168 F ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 12