REMARK Name = BDB010121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.986 -0.666 0.325 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.807 -0.221 -0.271 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.237 -1.011 0.191 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.377 -1.881 1.072 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.252 -2.842 1.758 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.560 -2.891 1.490 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.251 -2.097 0.637 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.612 -1.119 -0.041 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.716 -1.668 1.147 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.747 -0.388 0.390 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.452 -0.893 0.562 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.354 -0.154 0.121 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.487 1.056 -0.466 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.741 1.532 -0.624 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.883 0.859 -0.222 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 6.974 -1.348 2.369 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.973 -1.152 0.851 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.106 -2.495 0.128 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.320 -3.962 2.229 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.861 -4.769 3.023 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.643 -3.990 1.950 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.979 -4.728 2.499 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.299 -0.326 -0.939 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.885 0.588 -1.096 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.764 -0.247 -0.989 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.327 0.381 0.282 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.438 -1.558 -1.429 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.235 -2.458 -0.443 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.540 -1.858 -0.985 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.766 -1.394 -2.225 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.685 0.819 -1.288 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 C LIG 1 0.157 2.134 -0.740 0.00 0.00 -0.007 A ATOM 33 C LIG 1 -0.868 2.852 -1.387 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -1.391 4.003 -0.776 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -0.843 4.528 0.403 0.00 0.00 +0.057 A ATOM 36 C LIG 1 0.238 3.867 0.987 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.724 2.685 0.427 0.00 0.00 +0.008 A BRANCH 35 38 ATOM 38 C LIG 1 -1.393 5.797 1.000 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.145 5.920 2.334 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.868 6.910 0.418 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.745 5.907 0.862 0.00 0.00 -0.166 F ENDBRANCH 35 38 BRANCH 33 42 ATOM 42 N LIG 1 -1.549 2.334 -2.501 0.00 0.00 -0.358 N ATOM 43 H LIG 1 -0.967 1.822 -3.158 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -2.099 3.031 -2.998 0.00 0.00 +0.142 HD ENDBRANCH 33 42 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11