REMARK Name = BDB036003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.281 -0.921 0.644 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.789 -1.280 -0.641 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.415 -1.300 -0.945 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.536 -0.946 0.072 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.955 -0.863 0.060 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.287 -0.428 1.410 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.133 -0.257 2.184 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.016 0.098 3.339 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.012 -0.591 1.327 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.360 -0.568 1.642 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.631 -0.237 1.839 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.701 -0.412 0.937 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.045 -0.245 1.314 0.00 0.00 -0.035 A ATOM 14 C LIG 1 -5.301 0.118 2.649 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.262 0.300 3.557 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.938 0.124 3.153 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.252 -0.385 0.389 0.00 0.00 +0.090 C BRANCH 17 18 ATOM 18 C LIG 1 -6.941 0.918 0.062 0.00 0.00 +0.141 A ATOM 19 N LIG 1 -6.370 2.130 -0.246 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -4.981 2.491 -0.328 0.00 0.00 +0.151 C ATOM 21 C LIG 1 -7.404 2.991 -0.464 0.00 0.00 +0.224 A ATOM 22 N LIG 1 -8.543 2.363 -0.310 0.00 0.00 -0.138 NA ATOM 23 N LIG 1 -8.255 1.064 0.020 0.00 0.00 -0.134 NA ENDBRANCH 17 18 BRANCH 17 24 ATOM 24 C LIG 1 -6.123 -1.235 -0.886 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -5.412 -2.618 -0.897 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -5.112 -2.374 -2.392 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.266 -0.861 -2.128 0.00 0.00 +0.004 C ENDBRANCH 17 24 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 28 ATOM 28 C LIG 1 0.909 -1.670 -2.312 0.00 0.00 +0.418 C ATOM 29 F LIG 1 0.011 -2.694 -2.266 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.881 -2.060 -3.179 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.254 -0.637 -2.912 0.00 0.00 -0.166 F ENDBRANCH 3 28 BRANCH 1 33 ATOM 32 C LIG 1 5.237 -0.863 2.338 0.00 0.00 +0.029 C ATOM 33 C LIG 1 4.797 -0.917 0.865 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 N LIG 1 5.426 0.119 0.023 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 6.789 -0.222 -0.400 0.00 0.00 +0.094 C ATOM 36 C LIG 1 7.637 0.996 -0.795 0.00 0.00 +0.069 C ATOM 37 C LIG 1 8.828 0.575 -1.654 0.00 0.00 +0.015 C ATOM 38 C LIG 1 6.759 2.016 -1.500 0.00 0.00 +0.254 C ATOM 39 F LIG 1 6.315 1.503 -2.679 0.00 0.00 -0.205 F ATOM 40 F LIG 1 7.498 3.111 -1.826 0.00 0.00 -0.205 F ATOM 41 C LIG 1 5.570 2.462 -0.662 0.00 0.00 +0.091 C ATOM 42 C LIG 1 5.274 1.492 0.482 0.00 0.00 +0.091 C ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 7