REMARK Name = BDB057292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.113 1.057 -0.166 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.256 0.936 0.908 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.972 1.725 0.950 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.379 1.714 2.422 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.841 0.376 2.920 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.463 0.212 2.150 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.888 1.899 -1.040 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.055 1.067 0.069 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.091 1.907 -0.271 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.951 2.903 -0.158 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.020 -0.114 -0.273 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.242 1.511 -1.094 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.833 1.353 -2.570 0.00 0.00 +0.231 C ATOM 14 O LIG 1 4.237 2.105 -3.453 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.999 0.312 -2.864 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.604 0.289 -3.795 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.441 -0.106 -2.120 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 5.024 0.283 -0.597 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 5.587 0.467 0.794 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.975 -0.152 1.893 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.476 0.037 3.181 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.594 0.844 3.383 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.216 1.457 2.296 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.716 1.270 1.007 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.356 0.127 -0.212 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -3.195 0.650 -2.515 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -3.350 0.684 -1.140 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.917 1.438 -0.777 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.319 0.008 -3.091 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.260 1.470 -3.278 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -5.515 0.616 -3.432 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -2.772 2.924 -4.528 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -3.769 1.860 -4.617 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -3.309 1.036 -5.019 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -1.989 -1.353 -0.477 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -2.641 -2.351 0.462 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -4.015 -2.339 0.720 0.00 0.00 +0.127 A ATOM 38 F LIG 1 -4.800 -1.404 0.171 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -4.607 -3.283 1.556 0.00 0.00 +0.051 A ATOM 40 C LIG 1 -3.831 -4.283 2.155 0.00 0.00 +0.058 A ATOM 41 C LIG 1 -2.455 -4.317 1.888 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -1.869 -3.367 1.044 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -4.484 -5.300 3.058 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.600 -6.148 3.653 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.376 -6.088 2.398 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.180 -4.716 4.073 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12