REMARK Name = BDB032085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.274 -2.150 0.861 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -2.915 -2.301 0.534 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.043 -3.052 1.339 0.00 0.00 -0.047 A ATOM 4 C LIG 1 -2.542 -3.663 2.494 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -3.886 -3.529 2.834 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -4.743 -2.780 2.025 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.893 0.203 -1.577 0.00 0.00 +0.125 A ATOM 8 C LIG 1 -6.819 0.488 -0.203 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -5.959 -0.319 0.571 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -5.172 -1.345 0.016 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -5.259 -1.565 -1.366 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.108 -0.795 -2.160 0.00 0.00 +0.046 A BRANCH 8 13 ATOM 13 C LIG 1 -7.652 1.587 0.458 0.00 0.00 +0.096 C ATOM 14 C LIG 1 -6.902 2.648 1.268 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -7.506 3.021 -0.047 0.00 0.00 +0.024 C BRANCH 13 16 ATOM 16 C LIG 1 -8.974 1.145 0.997 0.00 0.00 +0.315 C ATOM 17 O LIG 1 -9.113 0.488 2.018 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -10.035 1.531 0.258 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -10.798 1.166 0.750 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 8 13 BRANCH 7 20 ATOM 20 O LIG 1 -7.704 0.978 -2.367 0.00 0.00 -0.492 OA BRANCH 20 22 ATOM 21 C LIG 1 -9.809 1.206 -3.464 0.00 0.00 +0.048 C ATOM 22 C LIG 1 -8.816 0.226 -2.867 0.00 0.00 +0.225 C ENDBRANCH 20 22 ENDBRANCH 7 20 ENDBRANCH 1 10 BRANCH 3 23 ATOM 23 C LIG 1 -0.585 -3.176 0.972 0.00 0.00 +0.035 C BRANCH 23 24 ATOM 24 C LIG 1 0.189 -1.891 1.272 0.00 0.00 +0.012 C BRANCH 24 25 ATOM 25 C LIG 1 1.671 -2.050 0.942 0.00 0.00 +0.077 C BRANCH 25 26 ATOM 26 C LIG 1 2.391 -0.745 1.123 0.00 0.00 +0.134 A ATOM 27 N LIG 1 2.835 -0.315 2.319 0.00 0.00 -0.280 N ATOM 28 C LIG 1 3.451 0.891 2.076 0.00 0.00 +0.347 A ATOM 29 O LIG 1 4.056 1.587 2.877 0.00 0.00 -0.245 OA ATOM 30 N LIG 1 3.259 1.132 0.716 0.00 0.00 -0.209 N ATOM 31 N LIG 1 2.605 0.072 0.131 0.00 0.00 -0.153 NA BRANCH 27 32 ATOM 32 C LIG 1 2.881 -0.993 3.599 0.00 0.00 +0.125 C ATOM 33 C LIG 1 4.159 -1.802 3.759 0.00 0.00 +0.027 C ENDBRANCH 27 32 BRANCH 30 34 ATOM 34 C LIG 1 3.864 2.202 -0.039 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 C LIG 1 5.231 1.829 -0.557 0.00 0.00 -0.026 A ATOM 36 C LIG 1 5.372 1.139 -1.765 0.00 0.00 +0.006 A ATOM 37 C LIG 1 6.638 0.772 -2.238 0.00 0.00 +0.004 A ATOM 38 C LIG 1 7.803 1.074 -1.515 0.00 0.00 -0.042 A ATOM 39 C LIG 1 7.644 1.760 -0.295 0.00 0.00 +0.004 A ATOM 40 C LIG 1 6.380 2.128 0.179 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 9.209 0.683 -2.003 0.00 0.00 -0.013 C ATOM 42 C LIG 1 10.064 1.955 -2.191 0.00 0.00 +0.015 C ATOM 43 C LIG 1 9.215 -0.074 -3.351 0.00 0.00 +0.015 C ATOM 44 C LIG 1 9.885 -0.235 -0.961 0.00 0.00 +0.015 C ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 14