REMARK Name = BDB010209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.541 -1.276 -0.791 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.320 -0.628 -0.840 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.556 -1.314 -0.021 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.200 -2.374 0.452 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.270 -3.329 1.268 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.560 -3.156 1.555 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.382 -2.160 1.142 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.895 -1.189 0.345 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.474 -2.339 -0.025 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.194 -4.157 2.442 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.493 -4.020 2.755 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.116 -3.294 2.445 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.812 -5.042 3.558 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.911 -5.253 4.045 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.693 -5.815 3.742 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.645 -5.195 2.987 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.697 -0.145 -0.080 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.182 0.722 -0.180 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.056 0.083 0.424 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -4.059 0.387 1.921 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 21 C LIG 1 -5.037 -1.048 0.080 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -6.546 -0.672 0.085 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -6.446 -0.449 -1.435 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.218 -1.377 -1.430 0.00 0.00 +0.005 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 25 ATOM 25 N LIG 1 2.615 -0.867 -1.520 0.00 0.00 -0.301 N BRANCH 25 27 ATOM 26 C LIG 1 3.646 -1.666 -3.591 0.00 0.00 +0.024 C ATOM 27 C LIG 1 3.441 -1.937 -2.107 0.00 0.00 +0.104 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 3.348 0.342 -1.086 0.00 0.00 +0.111 C BRANCH 28 29 ATOM 29 C LIG 1 3.679 0.408 0.426 0.00 0.00 +0.006 C ATOM 30 C LIG 1 4.696 -0.643 0.899 0.00 0.00 +0.005 C ATOM 31 C LIG 1 6.112 -0.377 0.394 0.00 0.00 +0.000 C ATOM 32 C LIG 1 6.584 1.027 0.760 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.599 2.098 0.302 0.00 0.00 +0.000 C ATOM 34 C LIG 1 4.184 1.815 0.805 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.028 0.441 -1.765 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.176 1.813 -1.135 0.00 0.00 -0.028 A ATOM 37 C LIG 1 0.222 2.122 0.174 0.00 0.00 +0.006 A ATOM 38 C LIG 1 0.055 3.412 0.689 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.514 4.425 -0.092 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -0.900 4.125 -1.405 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.733 2.837 -1.918 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -0.683 5.825 0.448 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -0.563 5.901 1.803 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.902 6.356 0.153 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.236 6.690 -0.059 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11