REMARK Name = BDB037652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.685 2.390 0.075 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.501 1.294 0.392 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.071 -0.017 0.425 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.250 -0.808 0.494 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.338 -0.013 0.480 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.367 -0.391 0.327 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.236 0.846 0.655 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.859 1.244 0.682 0.00 0.00 -0.217 N ATOM 9 C LIG 1 0.700 2.143 -0.006 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.488 2.947 -0.520 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.575 -0.991 -1.062 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.312 -0.299 -2.258 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.545 -0.899 -3.498 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.047 -2.192 -3.554 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.268 -2.763 -4.745 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.323 -2.898 -2.393 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.091 -2.299 -1.154 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 4 18 ATOM 18 C LIG 1 -2.331 -2.282 0.546 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -3.547 -2.865 0.245 0.00 0.00 -0.280 N ATOM 20 C LIG 1 -3.706 -4.286 -0.089 0.00 0.00 +0.181 C ATOM 21 C LIG 1 -5.011 -3.875 -0.790 0.00 0.00 +0.057 C ATOM 22 C LIG 1 -4.543 -2.420 -0.724 0.00 0.00 +0.112 C ATOM 23 O LIG 1 -1.360 -2.973 0.851 0.00 0.00 -0.268 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.862 -5.132 1.076 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -4.019 -5.827 1.993 0.00 0.00 -0.195 NA ENDBRANCH 20 24 ENDBRANCH 4 18 BRANCH 8 26 ATOM 26 C LIG 1 -3.711 2.218 1.274 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -5.102 2.077 1.159 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.953 3.006 1.761 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.423 4.064 2.497 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.043 4.191 2.643 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.185 3.267 2.041 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 2.649 0.691 0.303 0.00 0.00 -0.299 N ATOM 33 H LIG 1 3.050 1.431 -0.265 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.463 -0.195 0.966 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.061 -0.919 1.869 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.893 -0.222 0.555 0.00 0.00 +0.037 A ATOM 37 C LIG 1 5.846 -0.653 1.489 0.00 0.00 +0.025 A ATOM 38 C LIG 1 7.208 -0.709 1.150 0.00 0.00 +0.056 A ATOM 39 C LIG 1 7.601 -0.320 -0.140 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.653 0.093 -1.078 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.301 0.138 -0.735 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 8.229 -1.145 2.172 0.00 0.00 +0.417 C ATOM 43 F LIG 1 7.785 -2.149 2.976 0.00 0.00 -0.166 F ATOM 44 F LIG 1 9.385 -1.601 1.613 0.00 0.00 -0.166 F ATOM 45 F LIG 1 8.592 -0.130 3.003 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.310 3.464 -2.078 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.177 3.615 -0.567 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8