REMARK Name = BDB020730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.461 0.386 -1.265 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.541 -0.266 -0.412 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.534 -1.774 -0.413 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.396 0.519 0.306 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.242 1.934 0.216 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.269 2.557 -0.575 0.00 0.00 +0.055 A ATOM 7 C LIG 1 0.366 3.930 -0.414 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.445 4.169 0.467 0.00 0.00 +0.028 A ATOM 9 C LIG 1 1.952 2.945 0.839 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.578 1.722 -1.354 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.485 4.902 -1.075 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -1.871 4.901 -0.856 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -2.681 5.848 -1.486 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.103 6.793 -2.326 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.881 7.701 -2.930 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.731 6.812 -2.548 0.00 0.00 +0.039 A ATOM 17 C LIG 1 0.082 5.867 -1.919 0.00 0.00 +0.011 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 -2.665 -0.618 -1.594 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -3.274 -1.099 -2.241 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -1.420 -0.387 -2.099 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -1.105 -0.812 -3.207 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.232 -0.137 -0.345 0.00 0.00 +0.149 C BRANCH 22 24 ATOM 23 C LIG 1 -5.383 -1.406 -0.004 0.00 0.00 +0.132 A ATOM 24 C LIG 1 -4.079 -1.207 0.262 0.00 0.00 +0.075 A ATOM 25 C LIG 1 -3.434 -2.077 1.292 0.00 0.00 +0.257 A ATOM 26 O LIG 1 -2.254 -1.960 1.607 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 -4.237 -3.022 1.884 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -3.780 -3.600 2.579 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -5.576 -3.188 1.621 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.300 -4.242 2.398 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.160 -2.401 0.705 0.00 0.00 +0.067 A BRANCH 23 33 ATOM 32 C LIG 1 -6.435 -1.306 -2.082 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.077 -0.606 -0.889 0.00 0.00 -0.495 OA ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 2.511 -0.071 1.190 0.00 0.00 +0.101 C ATOM 35 C LIG 1 2.075 0.059 2.663 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 3.859 0.488 0.899 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 4.905 0.043 1.838 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.255 -1.469 1.772 0.00 0.00 +0.100 C ATOM 39 N LIG 1 4.951 -2.104 0.475 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 5.147 -1.153 -0.628 0.00 0.00 +0.100 C ATOM 41 C LIG 1 4.311 0.150 -0.476 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 5.709 -3.362 0.263 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 5.532 -4.496 1.293 0.00 0.00 +0.402 C ATOM 44 F LIG 1 6.022 -4.152 2.507 0.00 0.00 -0.169 F ATOM 45 F LIG 1 4.237 -4.846 1.449 0.00 0.00 -0.169 F ATOM 46 F LIG 1 6.205 -5.601 0.890 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9