REMARK Name = BDB030691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.486 -0.177 0.473 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.670 1.101 1.051 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.563 1.769 1.588 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.291 1.190 1.548 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.111 -0.073 0.967 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.215 -0.756 0.428 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.973 1.655 1.063 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.095 2.823 0.157 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.461 3.516 0.360 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.708 4.005 1.735 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.615 5.460 1.821 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.804 3.364 2.715 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.532 1.872 2.421 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.177 -0.669 0.913 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.386 -1.886 0.350 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.675 -2.181 0.439 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.305 -1.142 1.071 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.372 -0.176 1.379 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.733 -1.113 1.347 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.403 -2.232 0.904 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.859 -2.937 0.417 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.280 -0.172 1.913 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.828 -2.413 1.059 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.619 -2.050 -0.198 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.628 -0.541 -0.477 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.395 -0.190 -1.685 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.835 -0.507 -1.547 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.712 0.368 -2.456 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.638 1.760 -2.120 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.366 2.137 -1.574 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.214 1.236 -2.045 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 -3.799 -2.048 -0.551 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.659 -0.785 -0.030 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.472 -0.185 0.108 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.939 -2.909 -0.668 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -7.705 -3.291 -1.503 0.00 0.00 +0.215 A ATOM 37 N LIG 1 -6.960 -4.016 -0.645 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 -5.707 -3.566 -0.396 0.00 0.00 +0.128 A ATOM 39 C LIG 1 -5.175 -2.407 -0.948 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -5.950 -1.682 -1.860 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -7.252 -2.138 -2.124 0.00 0.00 +0.080 A BRANCH 40 42 ATOM 42 C LIG 1 -5.434 -0.456 -2.550 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -6.180 -0.099 -3.633 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.162 -0.579 -3.009 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.447 0.630 -1.729 0.00 0.00 -0.166 F ENDBRANCH 40 42 BRANCH 36 47 ATOM 46 C LIG 1 -9.378 -4.888 -1.155 0.00 0.00 +0.279 C ATOM 47 O LIG 1 -8.992 -3.682 -1.807 0.00 0.00 -0.480 OA ENDBRANCH 36 47 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 11