REMARK Name = BDB044191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.055 2.009 -0.422 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.835 -0.421 -0.557 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.164 -0.251 0.196 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.297 0.706 -1.210 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.761 0.681 -2.348 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.876 -1.753 -1.151 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.326 -2.283 -1.380 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.272 -3.642 -1.826 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -3.151 -3.871 -2.170 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.264 -2.167 -0.169 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 -4.738 -2.523 -0.434 0.00 0.00 +0.005 C BRANCH 11 13 ATOM 12 C LIG 1 -6.865 -1.245 -0.891 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -5.459 -1.567 -1.407 0.00 0.00 -0.017 C ATOM 14 C LIG 1 -5.572 -2.164 -2.812 0.00 0.00 +0.007 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 0.107 -2.709 -0.435 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 -0.157 -2.970 1.063 0.00 0.00 -0.015 C ATOM 17 C LIG 1 1.110 -2.714 1.887 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -0.619 -4.411 1.297 0.00 0.00 +0.007 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 0.312 2.461 -0.725 0.00 0.00 -0.302 N ATOM 20 H LIG 1 0.451 2.995 -1.573 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.402 1.890 -0.100 0.00 0.00 +0.234 C ATOM 22 O LIG 1 1.276 0.983 0.725 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 2.774 2.467 -0.512 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 3.780 1.983 0.424 0.00 0.00 -0.269 N ATOM 25 H LIG 1 3.833 0.980 0.559 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 4.077 2.680 1.555 0.00 0.00 +0.401 C ATOM 27 O LIG 1 3.792 3.851 1.748 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 4.721 1.858 2.412 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 5.126 2.325 3.724 0.00 0.00 +0.107 C ATOM 30 C LIG 1 3.916 2.738 4.569 0.00 0.00 +0.055 C ATOM 31 C LIG 1 6.162 3.451 3.617 0.00 0.00 +0.055 C ATOM 32 C LIG 1 5.791 1.107 4.383 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 3.138 2.164 -1.973 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 3.299 0.701 -2.319 0.00 0.00 -0.045 A ATOM 35 C LIG 1 2.247 -0.017 -2.902 0.00 0.00 +0.004 A ATOM 36 C LIG 1 2.409 -1.364 -3.233 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.615 -2.009 -2.974 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.668 -1.306 -2.393 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.513 0.043 -2.072 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 40 ATOM 40 C LIG 1 -2.082 3.077 -0.811 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 -3.463 2.725 -0.381 0.00 0.00 +0.061 A ATOM 42 N LIG 1 -3.755 2.534 0.949 0.00 0.00 -0.241 NA ATOM 43 C LIG 1 -5.032 2.233 0.990 0.00 0.00 +0.196 A ATOM 44 N LIG 1 -5.583 2.223 -0.260 0.00 0.00 -0.351 N ATOM 45 H LIG 1 -6.546 2.014 -0.482 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 -4.592 2.535 -1.148 0.00 0.00 +0.107 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 18