REMARK Name = BDB044882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.139 -0.696 -0.832 0.00 0.00 +0.183 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.461 -0.046 -0.343 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.676 -0.499 -1.226 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.199 -0.230 0.185 0.00 0.00 +0.236 C ATOM 5 O LIG 1 -0.944 -0.058 1.378 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.613 0.226 0.510 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.619 1.147 -0.211 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.066 2.550 -0.559 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.104 3.358 -1.369 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.925 4.292 -0.487 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.045 5.320 0.224 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.627 4.819 0.498 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.594 3.308 0.698 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.248 -1.104 1.021 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.149 -0.831 2.099 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.615 -0.460 2.825 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.986 -1.913 -0.070 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.125 -2.170 -1.188 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.650 -2.681 -1.832 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.653 -3.220 0.413 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -3.496 -4.636 0.329 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.804 -4.341 1.054 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.561 -4.131 2.550 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.184 -0.359 -0.308 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.344 -0.711 0.629 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.784 0.836 -0.642 0.00 0.00 +0.218 C ATOM 27 O LIG 1 1.304 1.597 -1.478 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.040 1.159 0.170 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.658 2.486 -0.320 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 4.862 2.930 0.478 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.712 3.426 1.780 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.830 3.816 2.519 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.105 3.714 1.966 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.264 3.224 0.670 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.148 2.835 -0.071 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.035 -0.016 0.220 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.605 -0.436 -1.126 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.601 -1.409 -1.104 0.00 0.00 -0.297 N ATOM 39 C LIG 1 6.049 -1.948 -2.392 0.00 0.00 +0.136 C ATOM 40 C LIG 1 7.464 -2.525 -2.308 0.00 0.00 +0.179 C ATOM 41 O LIG 1 7.572 -3.480 -1.242 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.285 -2.852 0.014 0.00 0.00 +0.179 C ATOM 43 C LIG 1 5.861 -2.289 0.042 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.213 0.060 -2.180 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.261 -2.201 -1.098 0.00 0.00 +0.213 C BRANCH 45 46 ATOM 46 N LIG 1 0.159 -2.977 0.087 0.00 0.00 -0.108 NA ATOM 47 N LIG 1 0.206 -4.209 -0.076 0.00 0.00 -0.167 NA ATOM 48 N LIG 1 0.249 -5.337 -0.228 0.00 0.00 +0.068 NA ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18