REMARK Name = BDB030558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.753 0.090 0.892 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.725 0.813 0.201 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.431 1.281 -1.024 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.963 1.018 0.807 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -3.192 0.508 2.040 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -2.201 -0.180 2.625 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.990 -0.420 2.111 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.481 -0.173 0.248 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.775 0.682 -0.222 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 1.516 -0.753 1.105 0.00 0.00 +0.112 C BRANCH 10 14 ATOM 11 N LIG 1 5.593 -0.399 1.242 0.00 0.00 -0.290 NA ATOM 12 C LIG 1 4.578 0.614 0.921 0.00 0.00 +0.086 C ATOM 13 C LIG 1 3.571 0.161 -0.137 0.00 0.00 +0.026 C ATOM 14 C LIG 1 2.795 -1.113 0.298 0.00 0.00 +0.012 C ATOM 15 C LIG 1 3.693 -1.982 1.228 0.00 0.00 +0.026 C ATOM 16 C LIG 1 5.179 -1.775 0.936 0.00 0.00 +0.086 C BRANCH 11 17 ATOM 17 C LIG 1 6.961 -0.107 0.718 0.00 0.00 +0.168 C BRANCH 17 21 ATOM 18 N LIG 1 7.418 1.025 2.841 0.00 0.00 -0.328 N ATOM 19 H LIG 1 7.648 1.861 3.361 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 6.656 0.449 3.185 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 7.545 1.100 1.479 0.00 0.00 +0.230 C ATOM 22 O LIG 1 8.099 2.056 0.944 0.00 0.00 -0.274 OA ENDBRANCH 17 21 BRANCH 17 23 ATOM 23 C LIG 1 7.138 0.085 -0.807 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 O LIG 1 6.508 1.258 -1.319 0.00 0.00 -0.393 OA ATOM 25 H LIG 1 6.981 2.013 -0.911 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 17 BRANCH 14 26 ATOM 26 C LIG 1 2.436 -1.917 -0.976 0.00 0.00 +0.164 C BRANCH 26 27 ATOM 27 O LIG 1 1.604 -3.033 -0.683 0.00 0.00 -0.394 OA ATOM 28 H LIG 1 0.716 -2.669 -0.505 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 14 26 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 29 ATOM 29 N LIG 1 -3.993 1.777 0.202 0.00 0.00 -0.305 N BRANCH 29 30 ATOM 30 C LIG 1 -3.833 2.402 -1.121 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -3.006 3.651 -1.293 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.492 3.716 -1.458 0.00 0.00 +0.024 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 -5.360 1.476 0.647 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 -5.963 0.301 -0.100 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -6.678 0.502 -1.290 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -7.219 -0.581 -1.986 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -7.053 -1.890 -1.510 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -6.339 -2.092 -0.321 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -5.798 -1.007 0.374 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -7.647 -3.049 -2.272 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -9.009 -3.016 -2.287 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.311 -4.268 -1.764 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -7.260 -3.071 -3.578 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 4 29 TORSDOF 14