REMARK Name = BDB044189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.295 1.156 1.161 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.527 1.169 2.842 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.122 1.063 1.536 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.700 0.596 0.845 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.734 1.500 3.728 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.037 0.982 3.142 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 2.827 -0.775 4.878 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.150 0.497 4.517 0.00 0.00 -0.270 N ATOM 9 H LIG 1 3.024 1.163 5.266 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 2.606 -1.698 4.110 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 2.769 -0.845 6.229 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 3.673 -2.970 6.949 0.00 0.00 +0.048 C ATOM 13 C LIG 1 2.425 -2.127 6.771 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 3.834 0.172 2.104 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 5.307 0.044 2.429 0.00 0.00 -0.045 A ATOM 16 C LIG 1 5.826 -1.174 2.889 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.181 -1.294 3.200 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.031 -0.199 3.054 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.527 1.017 2.597 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.170 1.139 2.285 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.468 0.395 -0.171 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.770 0.211 -0.585 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -2.463 0.882 -0.264 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.499 -0.067 -0.781 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.079 -0.394 -1.884 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -3.452 -1.096 -1.781 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -3.880 -1.947 -2.996 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -5.311 -2.497 -2.797 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -5.314 -3.911 -2.228 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.608 -4.897 -3.160 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.508 -4.252 -4.004 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -2.865 -3.073 -3.283 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -1.939 0.661 -3.026 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -1.831 0.021 -4.301 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -1.020 -0.519 -4.275 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -3.078 1.711 -3.044 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -2.886 2.753 -4.157 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -3.995 3.796 -4.174 0.00 0.00 +0.006 C ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 O LIG 1 -3.172 2.366 -1.774 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -2.341 2.885 -1.660 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 -0.806 2.601 1.107 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -0.176 3.425 0.034 0.00 0.00 +0.061 A ATOM 43 N LIG 1 -0.728 3.479 -1.229 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 0.052 4.287 -1.914 0.00 0.00 +0.196 A ATOM 45 N LIG 1 1.083 4.755 -1.152 0.00 0.00 -0.351 N ATOM 46 H LIG 1 1.810 5.386 -1.463 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 0.948 4.220 0.097 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 18