REMARK Name = BDB019976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 -0.145 -0.479 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.008 -0.470 -0.021 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.059 0.441 -0.162 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.818 1.683 -0.764 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.526 2.045 -1.185 0.00 0.00 -0.029 A ATOM 6 C LIG 1 0.515 1.113 -1.046 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.381 0.111 0.332 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.261 0.815 1.209 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -5.407 0.124 1.389 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -5.239 -1.002 0.674 0.00 0.00 -0.270 N ATOM 11 C LIG 1 -4.051 -1.048 0.007 0.00 0.00 +0.117 A BRANCH 8 12 ATOM 12 C LIG 1 -4.002 2.142 1.873 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -4.189 3.179 1.014 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -2.719 2.249 2.324 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.800 2.376 2.950 0.00 0.00 -0.164 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 -6.302 -1.988 0.622 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -6.274 -3.051 1.735 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -6.464 -2.450 3.128 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -5.010 -3.911 1.692 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 3 7 BRANCH 1 22 ATOM 20 N LIG 1 2.328 -1.164 -1.280 0.00 0.00 -0.304 N ATOM 21 H LIG 1 2.247 -0.581 -2.098 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 1.358 -1.147 -0.305 0.00 0.00 +0.245 C ATOM 23 O LIG 1 1.331 -1.915 0.649 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 3.481 -2.042 -1.199 0.00 0.00 +0.107 C BRANCH 24 31 ATOM 25 C LIG 1 7.489 -2.284 1.864 0.00 0.00 +0.047 C ATOM 26 C LIG 1 6.601 -1.491 0.955 0.00 0.00 -0.015 A ATOM 27 C LIG 1 6.891 -0.156 0.675 0.00 0.00 +0.126 A ATOM 28 F LIG 1 7.958 0.430 1.238 0.00 0.00 -0.205 F ATOM 29 C LIG 1 6.093 0.591 -0.185 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.985 -0.002 -0.790 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.669 -1.349 -0.545 0.00 0.00 -0.027 A ATOM 32 C LIG 1 5.494 -2.083 0.331 0.00 0.00 +0.011 A ENDBRANCH 24 31 BRANCH 24 33 ATOM 33 C LIG 1 3.748 -2.591 -2.583 0.00 0.00 +0.014 C ATOM 34 C LIG 1 5.124 -2.875 -3.143 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.296 -1.760 -3.722 0.00 0.00 +0.006 C ENDBRANCH 24 33 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -0.252 3.400 -1.803 0.00 0.00 +0.142 C BRANCH 36 37 ATOM 37 N LIG 1 -0.803 4.494 -1.028 0.00 0.00 -0.305 N ATOM 38 C LIG 1 -1.975 5.145 -1.298 0.00 0.00 +0.149 C ATOM 39 N LIG 1 -2.768 5.040 -2.295 0.00 0.00 -0.280 NA ATOM 40 H LIG 1 -2.425 4.353 -2.959 0.00 0.00 +0.189 HD ATOM 41 S LIG 1 -2.379 6.290 -0.030 0.00 0.00 -0.089 S ATOM 42 C LIG 1 -0.745 6.120 0.739 0.00 0.00 +0.096 C ATOM 43 C LIG 1 -0.271 4.734 0.314 0.00 0.00 +0.118 C ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10