REMARK Name = BDB044227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.345 -1.935 -0.238 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.116 -0.171 -0.282 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.042 -0.176 -1.296 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.071 -0.730 0.419 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.787 -0.380 1.568 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.836 1.020 0.205 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.752 0.694 1.405 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.063 -0.087 1.124 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.861 -1.506 0.580 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.233 -2.464 1.593 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.689 -2.216 3.030 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.019 -1.481 3.089 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.951 -0.119 2.392 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.529 1.711 -1.011 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.559 1.658 -2.098 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 1.865 2.304 -1.849 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.912 3.205 -0.857 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 2.800 3.882 -0.254 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 2.997 4.836 -0.257 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.191 3.509 -0.063 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 6.800 2.561 -1.824 0.00 0.00 +0.007 C ATOM 22 C LIG 1 6.436 3.754 -0.942 0.00 0.00 -0.015 C ATOM 23 C LIG 1 7.630 4.122 -0.055 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 -0.985 -2.014 0.387 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -0.943 -2.209 1.381 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.006 -1.146 0.033 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.980 -0.464 -0.991 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.163 -1.068 1.058 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -4.041 0.037 0.684 0.00 0.00 -0.288 N ATOM 30 H LIG 1 -4.224 0.114 -0.306 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -4.953 0.559 1.552 0.00 0.00 +0.303 C ATOM 32 N LIG 1 -5.763 1.551 1.030 0.00 0.00 -0.285 N ATOM 33 C LIG 1 -5.554 2.203 -0.268 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -6.080 3.635 -0.281 0.00 0.00 +0.050 C ATOM 35 C LIG 1 -7.562 3.699 0.090 0.00 0.00 +0.118 C ATOM 36 C LIG 1 -8.011 2.549 0.992 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -6.865 2.041 1.853 0.00 0.00 +0.112 C ATOM 38 O LIG 1 -5.047 0.163 2.711 0.00 0.00 -0.253 OA BRANCH 35 39 ATOM 39 O LIG 1 -8.339 3.687 -1.108 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -9.277 3.745 -0.852 0.00 0.00 +0.210 HD ENDBRANCH 35 39 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -3.897 -2.412 1.238 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -4.724 -2.855 0.052 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -4.171 -3.679 -0.934 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -4.928 -4.072 -2.039 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.250 -3.649 -2.167 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.815 -2.835 -1.187 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.057 -2.442 -0.083 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 0.395 -1.987 -1.774 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.267 -3.186 -2.366 0.00 0.00 +0.038 A ATOM 50 N LIG 1 0.231 -4.463 -2.280 0.00 0.00 -0.348 N ATOM 51 H LIG 1 1.080 -4.753 -1.815 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.625 -5.287 -2.953 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -1.630 -4.621 -3.468 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -1.416 -3.312 -3.117 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18