REMARK Name = BDB050873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.666 -0.574 1.974 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.517 0.067 2.618 0.00 0.00 -0.291 N ATOM 3 C LIG 1 -1.821 -0.041 2.124 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.776 -0.235 2.887 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.418 0.225 4.065 0.00 0.00 +0.133 C BRANCH 3 6 ATOM 6 C LIG 1 -2.080 0.189 0.621 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.279 -0.559 0.243 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -4.049 -0.527 0.905 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.425 -1.162 -0.980 0.00 0.00 +0.214 C ATOM 10 O LIG 1 -2.550 -1.148 -1.838 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.776 -1.837 -1.148 0.00 0.00 +0.098 C BRANCH 11 12 ATOM 12 C LIG 1 -4.868 -2.720 -2.402 0.00 0.00 -0.008 C ATOM 13 C LIG 1 -6.029 -3.708 -2.266 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -5.052 -1.884 -3.672 0.00 0.00 +0.008 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -2.202 1.691 0.301 0.00 0.00 +0.067 C BRANCH 15 16 ATOM 16 C LIG 1 -3.499 2.349 0.732 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -3.664 2.815 2.042 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.864 3.416 2.442 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -5.914 3.561 1.534 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -5.753 3.094 0.228 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.558 2.493 -0.173 0.00 0.00 +0.007 A BRANCH 19 22 ATOM 22 O LIG 1 -7.130 4.133 1.793 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -7.327 4.658 3.100 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 1.220 0.115 0.699 0.00 0.00 +0.234 C ATOM 25 N LIG 1 2.327 -0.477 0.136 0.00 0.00 -0.304 N ATOM 26 H LIG 1 2.704 -1.340 0.510 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 0.768 1.170 0.259 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 2.978 0.048 -1.063 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 3.688 -1.116 -1.757 0.00 0.00 +0.223 C ATOM 30 O LIG 1 3.898 -2.179 -1.158 0.00 0.00 -0.289 OA BRANCH 29 31 ATOM 31 C LIG 1 4.162 -0.853 -3.178 0.00 0.00 +0.319 C ATOM 32 F LIG 1 3.317 -0.009 -3.841 0.00 0.00 -0.196 F ATOM 33 F LIG 1 5.378 -0.230 -3.183 0.00 0.00 -0.196 F BRANCH 31 34 ATOM 34 C LIG 1 4.271 -2.164 -3.983 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 N LIG 1 4.653 -1.995 -5.404 0.00 0.00 -0.325 NA ATOM 36 H LIG 1 3.988 -1.355 -5.845 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 5.550 -1.507 -5.446 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.918 1.229 -0.768 0.00 0.00 +0.033 C BRANCH 38 39 ATOM 39 C LIG 1 5.213 0.903 0.012 0.00 0.00 -0.009 C ATOM 40 C LIG 1 6.145 2.124 0.027 0.00 0.00 +0.003 C ATOM 41 C LIG 1 7.506 1.803 0.653 0.00 0.00 +0.000 C ATOM 42 C LIG 1 7.452 0.681 1.690 0.00 0.00 +0.000 C ATOM 43 C LIG 1 6.116 0.661 2.414 0.00 0.00 +0.000 C ATOM 44 C LIG 1 4.947 0.423 1.452 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.609 -2.121 1.977 0.00 0.00 +0.032 C BRANCH 45 47 ATOM 46 C LIG 1 0.097 -2.836 -0.437 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.339 -2.845 1.019 0.00 0.00 -0.001 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 18