REMARK Name = BDB054747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.808 0.250 0.011 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.119 -0.204 0.068 0.00 0.00 +0.152 A ATOM 3 O LIG 1 2.533 -1.441 0.517 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 3.903 -1.526 0.288 0.00 0.00 +0.127 C ATOM 5 C LIG 1 4.486 -0.180 -0.105 0.00 0.00 +0.117 C ATOM 6 C LIG 1 5.303 0.440 1.030 0.00 0.00 +0.033 C ATOM 7 C LIG 1 5.319 -0.470 -1.352 0.00 0.00 +0.169 C ATOM 8 O LIG 1 5.234 0.181 -2.398 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 6.301 -1.624 -1.273 0.00 0.00 +0.192 C ATOM 10 C LIG 1 5.918 -2.702 -0.284 0.00 0.00 +0.177 C ATOM 11 O LIG 1 6.671 -3.631 0.001 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 4.547 -2.696 0.269 0.00 0.00 +0.090 C ATOM 13 C LIG 1 3.211 0.587 -0.322 0.00 0.00 +0.058 A ATOM 14 C LIG 1 3.009 1.884 -0.747 0.00 0.00 +0.128 A ATOM 15 C LIG 1 1.710 2.377 -0.830 0.00 0.00 +0.092 A ATOM 16 C LIG 1 0.619 1.558 -0.475 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 -1.470 -0.034 0.822 0.00 0.00 -0.307 N ATOM 18 H LIG 1 -1.523 0.979 0.806 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.306 -0.648 0.428 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -0.176 -1.867 0.406 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -2.652 -0.768 1.208 0.00 0.00 +0.140 C BRANCH 21 23 ATOM 22 C LIG 1 -4.618 0.820 1.563 0.00 0.00 -0.042 A ATOM 23 C LIG 1 -3.895 -0.053 0.708 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -4.299 -0.211 -0.660 0.00 0.00 -0.013 A ATOM 25 C LIG 1 -5.435 0.494 -1.129 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -5.859 0.358 -2.463 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -5.174 -0.463 -3.355 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.055 -1.158 -2.923 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -6.139 1.334 -0.264 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.625 -1.033 -1.599 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.736 1.498 1.058 0.00 0.00 +0.004 A BRANCH 22 32 ATOM 32 C LIG 1 -4.250 1.060 3.014 0.00 0.00 +0.035 C BRANCH 32 34 ATOM 33 C LIG 1 -6.291 0.033 4.156 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -4.780 -0.009 3.976 0.00 0.00 +0.001 C ENDBRANCH 32 34 ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 35 ATOM 35 C LIG 1 7.716 -1.150 -1.072 0.00 0.00 +0.148 C ATOM 36 O LIG 1 7.987 -0.220 -0.311 0.00 0.00 -0.296 OA ATOM 37 C LIG 1 8.801 -1.878 -1.823 0.00 0.00 +0.087 C ENDBRANCH 9 35 BRANCH 14 38 ATOM 38 O LIG 1 4.084 2.659 -1.041 0.00 0.00 -0.506 OA ATOM 39 H LIG 1 3.789 3.469 -1.491 0.00 0.00 +0.292 HD ENDBRANCH 14 38 BRANCH 16 40 ATOM 40 O LIG 1 -0.633 2.121 -0.557 0.00 0.00 -0.494 OA ATOM 41 C LIG 1 -1.159 1.969 -1.881 0.00 0.00 +0.277 C ENDBRANCH 16 40 TORSDOF 8