REMARK Name = BDB047862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.802 0.653 0.717 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -3.204 -0.283 1.577 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.830 -0.187 1.880 0.00 0.00 +0.000 A ATOM 4 C LIG 1 -0.957 -0.952 2.694 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.303 -0.394 2.624 0.00 0.00 +0.017 A ATOM 6 N LIG 1 0.225 0.689 1.767 0.00 0.00 -0.338 N ATOM 7 C LIG 1 1.557 -0.828 3.299 0.00 0.00 +0.063 C ATOM 8 C LIG 1 -1.077 0.843 1.314 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.660 1.789 0.455 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -3.025 1.675 0.167 0.00 0.00 +0.006 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -5.271 0.536 0.378 0.00 0.00 +0.078 C BRANCH 11 12 ATOM 12 C LIG 1 -5.554 -0.487 -0.737 0.00 0.00 +0.230 C BRANCH 12 13 ATOM 13 C LIG 1 -5.173 0.059 -2.118 0.00 0.00 +0.334 C ATOM 14 O LIG 1 -5.088 1.232 -2.451 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.968 -0.918 -3.028 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -4.772 -0.441 -3.860 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 O LIG 1 -6.894 -0.989 -0.660 0.00 0.00 -0.365 OA BRANCH 17 19 ATOM 18 C LIG 1 -9.256 -0.726 -0.829 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -7.911 -0.037 -0.966 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 1.338 1.571 1.419 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 2.304 0.918 0.495 0.00 0.00 +0.102 A ATOM 22 C LIG 1 2.102 0.282 -0.714 0.00 0.00 +0.127 A ATOM 23 C LIG 1 0.928 -0.025 -1.550 0.00 0.00 +0.088 C ATOM 24 O LIG 1 3.317 -0.142 -1.175 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 4.209 0.262 -0.218 0.00 0.00 +0.228 A ATOM 26 N LIG 1 3.655 0.906 0.792 0.00 0.00 -0.212 NA BRANCH 25 27 ATOM 27 C LIG 1 5.615 -0.063 -0.446 0.00 0.00 +0.037 A ATOM 28 C LIG 1 6.578 0.331 0.495 0.00 0.00 +0.014 A ATOM 29 C LIG 1 7.932 0.034 0.306 0.00 0.00 +0.013 A ATOM 30 C LIG 1 8.356 -0.661 -0.835 0.00 0.00 +0.055 A ATOM 31 C LIG 1 7.395 -1.066 -1.773 0.00 0.00 +0.013 A ATOM 32 C LIG 1 6.041 -0.767 -1.581 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 9.813 -1.003 -1.031 0.00 0.00 +0.417 C ATOM 34 F LIG 1 10.139 -2.208 -0.486 0.00 0.00 -0.166 F ATOM 35 F LIG 1 10.173 -1.076 -2.343 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.656 -0.095 -0.465 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 10