REMARK Name = BDB046329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.930 1.339 -0.551 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.905 0.714 -1.389 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 2.208 -0.099 -0.946 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.031 0.285 0.033 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -1.211 -0.063 -0.909 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.238 -0.900 -0.133 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -2.905 -0.194 0.848 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -2.686 0.786 0.989 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.472 -2.084 -0.350 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.929 -0.796 1.681 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -5.376 -0.521 1.193 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.638 0.998 1.207 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -6.336 -1.193 2.195 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -5.568 -1.117 -0.229 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 -6.899 -0.995 -0.785 0.00 0.00 -0.251 N ATOM 16 N LIG 1 -7.274 0.132 -1.413 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -8.523 -0.041 -1.823 0.00 0.00 -0.130 NA ATOM 18 C LIG 1 -8.923 -1.308 -1.474 0.00 0.00 +0.113 A ATOM 19 C LIG 1 -7.887 -1.935 -0.818 0.00 0.00 +0.138 A BRANCH 18 20 ATOM 20 C LIG 1 -10.241 -1.847 -1.769 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -11.194 -1.033 -2.401 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -12.471 -1.519 -2.694 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -12.811 -2.828 -2.361 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -11.876 -3.650 -1.737 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.598 -3.163 -1.442 0.00 0.00 +0.010 A ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -0.797 -0.676 -2.275 0.00 0.00 -0.005 C ATOM 27 C LIG 1 -2.003 -0.834 -3.210 0.00 0.00 +0.008 C ATOM 28 C LIG 1 -0.020 -1.992 -2.191 0.00 0.00 +0.008 C ENDBRANCH 5 26 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 C LIG 1 1.658 2.212 0.519 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 N LIG 1 0.687 3.037 1.255 0.00 0.00 -0.325 NA ATOM 31 H LIG 1 1.181 3.680 1.873 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 0.190 3.637 0.595 0.00 0.00 +0.119 HD ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 2.522 1.360 1.480 0.00 0.00 +0.025 C BRANCH 33 34 ATOM 34 C LIG 1 3.371 2.140 2.521 0.00 0.00 -0.003 C BRANCH 34 35 ATOM 35 C LIG 1 3.939 1.176 3.611 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.651 1.923 4.743 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.818 0.032 3.100 0.00 0.00 +0.007 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 4.372 3.160 1.911 0.00 0.00 +0.039 C BRANCH 38 43 ATOM 39 C LIG 1 6.532 1.667 -0.882 0.00 0.00 +0.162 A ATOM 40 C LIG 1 7.818 1.762 -0.320 0.00 0.00 +0.162 A ATOM 41 C LIG 1 7.965 2.303 0.959 0.00 0.00 +0.049 A ATOM 42 C LIG 1 6.848 2.745 1.672 0.00 0.00 +0.007 A ATOM 43 C LIG 1 5.560 2.649 1.130 0.00 0.00 -0.043 A ATOM 44 C LIG 1 5.421 2.130 -0.165 0.00 0.00 +0.053 A BRANCH 40 45 ATOM 45 O LIG 1 8.851 1.287 -1.088 0.00 0.00 -0.491 OA ATOM 46 C LIG 1 10.171 1.452 -0.589 0.00 0.00 +0.277 C ENDBRANCH 40 45 BRANCH 39 47 ATOM 47 O LIG 1 6.463 1.143 -2.149 0.00 0.00 -0.488 OA BRANCH 47 48 ATOM 48 C LIG 1 5.253 0.514 -2.567 0.00 0.00 +0.231 C BRANCH 48 49 ATOM 49 C LIG 1 4.981 -0.793 -1.827 0.00 0.00 +0.069 C BRANCH 49 50 ATOM 50 C LIG 1 6.147 -1.772 -1.937 0.00 0.00 +0.163 C BRANCH 50 52 ATOM 51 C LIG 1 6.082 -2.999 0.096 0.00 0.00 +0.193 C ATOM 52 O LIG 1 5.820 -3.011 -1.302 0.00 0.00 -0.383 OA ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 38 43 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 23