REMARK Name = BDB010109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.185 1.565 0.634 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.164 1.905 0.576 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.638 2.995 1.287 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.979 3.159 1.116 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 2.369 2.198 0.300 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.127 3.795 2.043 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.410 3.432 2.019 0.00 0.00 +0.242 A ATOM 8 N LIG 1 1.280 1.429 -0.084 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -1.974 2.379 1.365 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.745 2.039 -0.177 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.405 3.142 -0.737 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.722 3.035 -1.206 0.00 0.00 -0.050 A ATOM 13 C LIG 1 6.403 4.216 -1.833 0.00 0.00 +0.044 C ATOM 14 C LIG 1 6.375 1.801 -1.123 0.00 0.00 +0.003 A ATOM 15 C LIG 1 5.737 0.704 -0.546 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.431 0.823 -0.068 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.723 0.461 -0.011 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.074 -0.312 -0.091 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.090 0.032 0.312 0.00 0.00 +0.075 C BRANCH 19 20 ATOM 20 C LIG 1 -3.677 -0.794 -0.841 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -3.519 -0.256 -2.294 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -3.458 -1.728 -2.754 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -2.951 -2.078 -1.340 0.00 0.00 +0.005 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -3.070 -0.785 1.624 0.00 0.00 +0.022 C BRANCH 24 26 ATOM 25 C LIG 1 -4.960 -2.475 1.926 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -4.457 -1.068 2.216 0.00 0.00 -0.002 C ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 7 27 ATOM 27 C LIG 1 -2.392 4.259 2.807 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -2.139 5.234 3.490 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -3.655 3.762 2.658 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -3.624 2.980 2.058 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 1.281 0.429 -1.145 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.292 -1.009 -0.669 0.00 0.00 -0.028 A ATOM 33 C LIG 1 1.208 -2.017 -1.645 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.192 -3.367 -1.286 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.256 -3.747 0.060 0.00 0.00 +0.055 A ATOM 36 C LIG 1 1.358 -2.747 1.036 0.00 0.00 +0.013 A ATOM 37 C LIG 1 1.375 -1.395 0.677 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 1.260 -5.206 0.449 0.00 0.00 +0.417 C ATOM 39 F LIG 1 0.566 -5.990 -0.422 0.00 0.00 -0.166 F ATOM 40 F LIG 1 2.517 -5.724 0.503 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.706 -5.432 1.673 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 11