REMARK Name = BDB014312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.024 -1.571 0.090 0.00 0.00 +0.055 A ATOM 2 N LIG 1 -0.799 -1.093 0.544 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.219 -1.953 0.146 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.383 -2.928 -0.647 0.00 0.00 +0.095 A ATOM 5 N LIG 1 0.293 -3.909 -1.272 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.612 -3.835 -1.079 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.296 -2.940 -0.320 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.608 -1.983 0.336 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -1.771 -2.700 -0.662 0.00 0.00 +0.056 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.877 -0.040 -0.627 0.00 0.00 +0.129 A ATOM 11 C LIG 1 -3.316 -0.917 0.323 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.004 -1.191 1.515 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -5.234 -0.583 1.789 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -5.980 -0.908 3.049 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.787 0.281 0.839 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -5.115 0.552 -0.358 0.00 0.00 +0.046 A BRANCH 10 18 ATOM 17 C LIG 1 -3.622 1.144 -2.686 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.148 0.168 -1.770 0.00 0.00 -0.494 OA ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 2.484 -4.857 -1.758 0.00 0.00 +0.375 C ATOM 20 O LIG 1 2.113 -5.777 -2.465 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 3.799 -4.622 -1.472 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 3.858 -3.829 -0.890 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 2.277 -1.088 1.168 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.855 -1.136 2.092 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.746 -1.154 1.232 0.00 0.00 +0.072 C ATOM 26 C LIG 1 4.188 -0.507 2.548 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 4.368 -0.470 -0.002 0.00 0.00 +0.009 C ATOM 28 C LIG 1 4.237 1.066 -0.182 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.708 1.210 0.240 0.00 0.00 +0.001 C ATOM 30 C LIG 1 5.906 -0.284 -0.068 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.644 0.146 1.307 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -0.636 1.384 0.441 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.592 2.389 0.646 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.596 3.542 -0.142 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.635 3.722 -1.147 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.326 2.723 -1.348 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.330 1.571 -0.557 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.669 4.950 -2.022 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.556 4.827 -3.049 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.037 6.074 -1.345 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.532 5.239 -2.596 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10