REMARK Name = BDB054730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.846 0.996 0.486 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -3.227 0.415 1.605 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.847 0.595 1.823 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.954 0.155 2.833 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.305 0.638 2.542 0.00 0.00 +0.017 A ATOM 6 N LIG 1 0.207 1.352 1.361 0.00 0.00 -0.338 N ATOM 7 C LIG 1 1.576 0.455 3.296 0.00 0.00 +0.063 C ATOM 8 C LIG 1 -1.106 1.355 0.915 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.710 1.949 -0.205 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -3.082 1.757 -0.402 0.00 0.00 +0.006 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -5.322 0.790 0.246 0.00 0.00 +0.078 C BRANCH 11 12 ATOM 12 C LIG 1 -5.685 -0.605 -0.283 0.00 0.00 +0.230 C BRANCH 12 13 ATOM 13 C LIG 1 -5.234 -0.717 -1.742 0.00 0.00 +0.334 C ATOM 14 O LIG 1 -5.853 -0.370 -2.736 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.018 -1.288 -1.876 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -3.862 -1.285 -2.843 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 O LIG 1 -7.105 -0.744 -0.130 0.00 0.00 -0.365 OA BRANCH 17 19 ATOM 18 C LIG 1 -9.060 -2.110 -0.145 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -7.559 -2.077 -0.358 0.00 0.00 +0.157 C ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 1.314 2.036 0.696 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 2.248 1.085 0.034 0.00 0.00 +0.102 A ATOM 22 C LIG 1 2.003 0.045 -0.841 0.00 0.00 +0.127 A ATOM 23 C LIG 1 0.798 -0.552 -1.446 0.00 0.00 +0.088 C ATOM 24 O LIG 1 3.203 -0.520 -1.170 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 4.130 0.211 -0.477 0.00 0.00 +0.228 A ATOM 26 N LIG 1 3.611 1.184 0.247 0.00 0.00 -0.212 NA BRANCH 25 27 ATOM 27 C LIG 1 5.530 -0.176 -0.635 0.00 0.00 +0.037 A ATOM 28 C LIG 1 6.527 0.541 0.043 0.00 0.00 +0.014 A ATOM 29 C LIG 1 7.876 0.195 -0.088 0.00 0.00 +0.013 A ATOM 30 C LIG 1 8.259 -0.884 -0.897 0.00 0.00 +0.055 A ATOM 31 C LIG 1 7.266 -1.597 -1.583 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.917 -1.249 -1.450 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 9.716 -1.246 -1.058 0.00 0.00 +0.417 C ATOM 34 F LIG 1 9.914 -2.573 -1.296 0.00 0.00 -0.166 F ATOM 35 F LIG 1 10.300 -0.588 -2.098 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.466 -0.951 0.040 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 10