REMARK Name = BDB043275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.644 1.331 0.233 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.012 1.033 1.126 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.565 0.808 -0.200 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.963 0.989 -1.349 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.560 1.969 -0.704 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.393 0.897 -1.468 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 3.076 1.513 -2.563 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 2.392 1.768 -3.210 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.434 0.183 -0.591 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 3.747 -1.254 -1.074 0.00 0.00 +0.080 C BRANCH 10 13 ATOM 11 N LIG 1 5.770 -1.511 0.314 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.124 -0.703 -0.182 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.518 -1.995 0.021 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.016 -2.942 0.622 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.604 -2.105 1.339 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.208 -3.450 0.931 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 9.306 -2.512 -0.184 0.00 0.00 +0.004 C ATOM 18 C LIG 1 8.092 -3.416 -0.318 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 4.351 -1.383 -2.497 0.00 0.00 -0.005 C ATOM 20 C LIG 1 4.507 -2.853 -2.904 0.00 0.00 +0.008 C ATOM 21 C LIG 1 5.663 -0.636 -2.743 0.00 0.00 +0.008 C ENDBRANCH 10 19 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 2.428 3.043 -0.013 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 1.684 4.279 0.554 0.00 0.00 -0.009 C ATOM 24 C LIG 1 0.612 4.848 -0.384 0.00 0.00 +0.003 C ATOM 25 C LIG 1 0.070 6.190 0.117 0.00 0.00 +0.000 C ATOM 26 C LIG 1 0.022 6.300 1.641 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -0.079 4.937 2.309 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.123 4.049 1.973 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 29 ATOM 29 C LIG 1 -1.369 0.047 0.897 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 N LIG 1 -2.748 -0.220 0.450 0.00 0.00 -0.284 N ATOM 31 C LIG 1 -2.952 -1.074 -0.627 0.00 0.00 +0.238 C ATOM 32 O LIG 1 -2.045 -1.787 -1.069 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -4.328 -1.089 -1.318 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -4.622 0.255 -2.011 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -4.510 1.597 -1.309 0.00 0.00 -0.040 A ATOM 36 C LIG 1 -4.093 1.796 0.019 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -3.981 3.110 0.519 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.279 4.215 -0.276 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.698 4.026 -1.584 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.810 2.732 -2.094 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -3.791 0.657 0.948 0.00 0.00 +0.144 C BRANCH 33 42 ATOM 42 N LIG 1 -5.380 -1.697 -0.493 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -5.367 -3.043 -0.217 0.00 0.00 +0.255 C ATOM 44 O LIG 1 -4.556 -3.890 -0.539 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 -6.578 -3.340 0.538 0.00 0.00 +0.049 A ATOM 46 C LIG 1 -7.309 -2.173 0.617 0.00 0.00 +0.049 A ATOM 47 C LIG 1 -8.532 -2.119 1.256 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -9.005 -3.304 1.832 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -8.255 -4.496 1.752 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -7.021 -4.523 1.095 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -6.558 -1.134 -0.085 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -6.992 -0.011 -0.248 0.00 0.00 -0.270 OA ENDBRANCH 33 42 ENDBRANCH 29 30 BRANCH 29 53 ATOM 53 C LIG 1 -0.623 -1.183 1.463 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -1.188 -1.698 2.796 0.00 0.00 +0.002 C BRANCH 54 55 ATOM 55 C LIG 1 -2.443 -2.571 2.718 0.00 0.00 -0.003 C ATOM 56 C LIG 1 -2.217 -3.890 1.993 0.00 0.00 +0.004 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 29 53 ENDBRANCH 3 29 TORSDOF 18