REMARK Name = BDB021455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.011 -1.580 3.040 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.134 -0.582 2.324 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.377 0.028 2.213 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.651 1.135 1.309 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -1.149 0.825 -0.086 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.172 1.310 -0.261 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.166 0.772 0.504 0.00 0.00 +0.133 A ATOM 8 C LIG 1 2.430 1.178 0.026 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.624 0.759 0.623 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.547 -0.083 1.729 0.00 0.00 +0.006 A ATOM 11 C LIG 1 2.302 -0.483 2.218 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.087 -0.062 1.627 0.00 0.00 +0.078 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.467 -0.393 3.110 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.119 -1.759 2.790 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.312 -2.851 3.256 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.372 -2.563 3.196 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.456 -1.999 1.303 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.258 -0.953 0.640 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -4.333 -1.234 -0.809 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -5.203 -0.252 -1.562 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.205 0.475 -0.897 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.022 1.356 -1.619 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.861 1.496 -2.997 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.881 0.763 -3.662 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.356 0.354 0.597 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -5.058 -0.110 -2.950 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.626 -0.867 1.178 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 C LIG 1 4.966 1.209 0.082 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 N LIG 1 5.782 0.088 -0.385 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 7.192 0.426 -0.656 0.00 0.00 +0.082 C ATOM 31 C LIG 1 7.651 -0.867 -1.326 0.00 0.00 +0.022 C ATOM 32 C LIG 1 6.456 -1.320 -2.155 0.00 0.00 +0.017 C ATOM 33 C LIG 1 5.260 -0.567 -1.584 0.00 0.00 +0.085 C BRANCH 30 34 ATOM 34 C LIG 1 7.466 1.649 -1.562 0.00 0.00 +0.174 C BRANCH 34 35 ATOM 35 O LIG 1 7.252 2.867 -0.853 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 7.474 3.593 -1.461 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9