REMARK Name = BDB037324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.680 -0.962 -0.371 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.727 -1.152 -0.329 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.943 -0.401 -0.771 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.927 -0.372 0.409 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.205 -1.819 0.907 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.114 -2.712 1.005 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.343 -2.128 1.282 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.900 -2.312 0.417 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.352 -2.920 0.438 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.316 -1.990 0.224 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.540 0.928 -1.375 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.331 2.084 -0.604 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.988 3.296 -1.210 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.851 3.362 -2.589 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.531 4.526 -3.169 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.048 2.236 -3.377 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.393 1.024 -2.774 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.731 -4.288 0.475 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.018 -4.636 0.909 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.422 -5.971 0.905 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.554 -6.960 0.445 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.287 -6.613 -0.022 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.122 -5.279 -0.018 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.211 0.253 0.062 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.950 -0.385 -0.208 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.602 1.439 0.646 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.887 2.083 1.402 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.979 1.915 0.337 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.599 2.795 1.235 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.886 3.299 0.978 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.545 2.901 -0.193 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.924 2.037 -1.099 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.643 1.548 -0.838 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.543 4.233 1.963 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.971 3.588 3.081 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.710 5.216 2.396 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.638 4.865 1.460 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -2.278 -3.829 1.946 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.237 -4.917 1.471 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.488 0.193 -0.897 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.844 0.869 -0.836 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.897 -0.116 -0.792 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.116 -1.034 -0.418 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.591 2.047 -1.062 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.702 -0.723 -1.038 0.00 0.00 +0.019 C ATOM 46 C LIG 1 5.218 0.403 -0.487 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.949 1.222 0.544 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 6.768 2.304 -0.006 0.00 0.00 -0.292 NA ATOM 49 C LIG 1 7.227 3.246 1.041 0.00 0.00 +0.160 C ATOM 50 C LIG 1 8.602 3.733 0.585 0.00 0.00 +0.262 C ATOM 51 F LIG 1 8.705 5.077 0.568 0.00 0.00 -0.204 F ATOM 52 F LIG 1 9.559 3.263 1.426 0.00 0.00 -0.204 F ATOM 53 C LIG 1 8.799 3.137 -0.788 0.00 0.00 +0.092 C ATOM 54 C LIG 1 7.980 1.859 -0.700 0.00 0.00 +0.091 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11