REMARK Name = BDB001577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.558 -1.088 -1.310 0.00 0.00 +0.165 C ATOM 2 C LIG 1 -2.389 -0.236 -2.582 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -1.628 -0.996 -3.680 0.00 0.00 +0.011 C ATOM 4 C LIG 1 -0.170 -1.336 -3.386 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.034 -2.267 -2.188 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.487 -2.770 -2.142 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.788 -2.904 -0.654 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.023 -1.732 -0.048 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.156 -1.613 -0.898 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -1.315 -1.073 -0.391 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.354 -0.601 0.750 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.382 -1.485 0.303 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -3.697 -0.619 -0.526 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -3.593 0.305 -0.104 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.350 -2.707 0.197 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.226 -0.753 1.367 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -4.503 0.470 1.801 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -3.568 0.187 2.116 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -4.964 0.843 2.631 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -7.561 0.184 1.800 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -6.598 -0.406 0.779 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 1.867 -0.439 -0.070 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.795 -0.369 0.946 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.765 -1.035 1.705 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.761 0.419 -0.943 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.683 0.771 1.099 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.014 0.577 0.374 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.545 -0.692 0.087 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.776 -0.823 -0.560 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.498 0.311 -0.925 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.992 1.577 -0.643 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.761 1.710 0.004 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.815 1.090 2.585 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.811 0.523 3.397 0.00 0.00 +0.006 A ATOM 35 C LIG 1 4.869 0.814 4.762 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.928 1.663 5.338 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.923 2.221 4.551 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.864 1.934 3.186 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.790 1.159 -2.325 0.00 0.00 +0.238 C BRANCH 39 40 ATOM 40 O LIG 1 -2.624 1.920 -1.432 0.00 0.00 -0.464 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.628 2.631 -2.016 0.00 0.00 +0.304 C ATOM 42 O LIG 1 -3.877 2.662 -3.212 0.00 0.00 -0.251 OA ATOM 43 C LIG 1 -4.419 3.353 -0.969 0.00 0.00 +0.136 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11