REMARK Name = BDB054192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.218 -0.471 2.086 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -2.364 -1.353 1.548 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -2.407 -1.449 0.012 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.071 -1.617 -0.708 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.086 -2.513 0.028 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.038 -2.967 -0.920 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.238 -3.160 -0.001 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.071 -2.029 1.006 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.627 -1.874 1.135 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.139 -1.181 2.219 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.863 -0.959 3.196 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.561 1.947 1.585 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.957 0.743 1.314 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.091 0.759 0.771 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.449 2.086 2.424 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.017 3.120 0.734 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -2.013 4.213 0.660 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -2.396 4.327 1.604 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.114 3.873 -0.236 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.997 4.671 0.517 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.288 3.625 1.367 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.649 -0.686 0.484 0.00 0.00 +0.234 C ATOM 23 N LIG 1 4.025 -0.663 0.402 0.00 0.00 -0.303 N ATOM 24 H LIG 1 4.557 -1.368 0.895 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.939 0.267 0.157 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.739 0.542 0.008 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.766 0.757 -1.503 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.953 2.058 -2.007 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.003 2.295 -3.382 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.871 1.236 -4.276 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.691 -0.060 -3.798 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.640 -0.299 -2.422 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 6.125 0.524 0.645 0.00 0.00 -0.023 A ATOM 34 C LIG 1 7.178 -0.242 0.114 0.00 0.00 +0.006 A ATOM 35 C LIG 1 8.427 -0.269 0.738 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.639 0.459 1.907 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.603 1.214 2.455 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.353 1.243 1.831 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -3.723 -0.865 2.122 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -4.884 -1.868 2.036 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -5.388 -2.151 0.695 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -6.043 -2.932 0.745 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -6.098 -1.012 0.109 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -6.726 -1.399 -1.211 0.00 0.00 -0.034 A ATOM 45 C LIG 1 -5.921 -1.650 -2.332 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -6.493 -2.013 -3.551 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -7.877 -2.131 -3.662 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.688 -1.890 -2.554 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -8.117 -1.528 -1.333 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13