REMARK Name = BDB030689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.471 -0.089 0.474 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.612 1.179 1.088 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.483 1.795 1.640 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.232 1.175 1.582 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.094 -0.077 0.966 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.221 -0.709 0.412 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.896 1.773 1.119 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.983 2.971 0.248 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.329 3.696 0.471 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.564 4.150 1.861 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.436 5.598 1.990 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.677 3.458 2.821 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.446 1.967 2.485 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.173 -0.716 0.894 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.339 -1.925 0.302 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.617 -2.265 0.379 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.285 -1.263 1.032 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.386 -0.274 1.367 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.714 -1.287 1.299 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.345 -2.415 0.824 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.775 -3.091 0.323 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.295 -0.378 1.883 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.766 -2.642 0.956 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.551 -2.267 -0.301 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.591 -0.752 -0.545 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.356 -0.389 -1.752 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.790 -0.736 -1.630 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.678 0.143 -2.525 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.631 1.529 -2.158 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.371 1.916 -1.593 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.199 1.048 -2.077 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.846 -1.883 -0.605 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.664 -0.643 -0.044 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.457 -0.020 0.113 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -3.014 -2.768 -0.753 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -7.807 -2.970 -1.586 0.00 0.00 +0.097 A ATOM 37 N LIG 1 -7.073 -3.736 -0.753 0.00 0.00 -0.248 NA ATOM 38 C LIG 1 -5.804 -3.338 -0.493 0.00 0.00 +0.125 A ATOM 39 C LIG 1 -5.232 -2.184 -1.011 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -5.984 -1.409 -1.898 0.00 0.00 +0.071 A ATOM 41 C LIG 1 -7.302 -1.814 -2.173 0.00 0.00 +0.048 A BRANCH 40 42 ATOM 42 C LIG 1 -5.426 -0.182 -2.554 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -6.160 0.228 -3.628 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.159 -0.333 -3.017 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.406 0.881 -1.704 0.00 0.00 -0.166 F ENDBRANCH 40 42 BRANCH 36 47 ATOM 46 C LIG 1 -9.589 -5.006 -1.019 0.00 0.00 +0.091 C ATOM 47 S LIG 1 -9.484 -3.453 -1.947 0.00 0.00 -0.109 S ENDBRANCH 36 47 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 11