REMARK Name = BDB042999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.718 1.422 0.789 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.667 1.494 -0.242 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.563 2.506 -0.294 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.582 3.406 0.712 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.683 3.273 1.707 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.724 2.336 1.785 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.698 0.023 0.952 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.470 -0.681 0.525 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.679 0.584 0.973 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.493 0.979 0.083 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.691 0.450 0.769 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.304 -0.033 2.111 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.086 0.538 2.376 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.029 1.322 0.765 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.876 -0.275 0.104 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 3.853 0.235 -1.379 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.459 1.625 -1.608 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.504 -0.774 -2.336 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.098 0.175 0.952 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 6.465 -0.350 0.486 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 6.407 -1.776 0.405 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 6.313 -2.117 1.312 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 7.579 0.106 1.469 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 8.988 -0.099 1.073 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 9.318 -1.512 0.892 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 10.861 0.810 -0.301 0.00 0.00 +0.020 C ATOM 27 C LIG 1 9.352 0.708 -0.101 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.730 0.620 -1.305 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.768 -0.727 -1.020 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -4.694 -1.347 -0.166 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.596 -2.719 0.095 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -3.639 -3.474 -0.570 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -3.561 -4.790 -0.338 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -2.768 -2.888 -1.481 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -2.834 -1.513 -1.709 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.707 -0.598 0.589 0.00 0.00 +0.251 C ATOM 37 N LIG 1 -6.868 -0.112 -0.031 0.00 0.00 -0.292 N ATOM 38 O LIG 1 -5.455 -0.442 1.785 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.439 -0.579 -1.321 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.662 -2.091 -1.384 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -6.704 -0.060 -2.552 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.706 0.780 0.807 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -8.846 0.005 1.471 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -8.229 2.011 0.059 0.00 0.00 +0.028 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14