REMARK Name = BDB054227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 1.002 0.461 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.393 0.134 0.692 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.262 -0.621 1.361 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.580 0.283 0.022 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.772 1.175 -0.805 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.667 -0.750 0.378 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -3.907 -0.342 -0.270 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.825 0.381 -0.980 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.141 -0.748 0.167 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.307 -1.528 1.105 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.336 -0.168 -0.613 0.00 0.00 +0.200 C BRANCH 11 12 ATOM 12 O LIG 1 -7.524 -0.882 -0.274 0.00 0.00 -0.383 OA ATOM 13 H LIG 1 -7.331 -1.341 0.570 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -6.519 1.321 -0.290 0.00 0.00 +0.044 C BRANCH 14 15 ATOM 15 C LIG 1 -7.391 2.127 -1.276 0.00 0.00 -0.014 C ATOM 16 C LIG 1 -6.750 2.228 -2.661 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -8.822 1.603 -1.388 0.00 0.00 +0.007 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.255 -2.193 0.038 0.00 0.00 +0.034 C BRANCH 18 19 ATOM 19 C LIG 1 -1.703 -2.450 -1.383 0.00 0.00 -0.015 C ATOM 20 C LIG 1 -1.221 -3.901 -1.484 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -2.720 -2.176 -2.489 0.00 0.00 +0.007 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 22 N LIG 1 3.170 0.527 0.156 0.00 0.00 -0.301 N ATOM 23 H LIG 1 3.218 1.469 -0.215 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 2.007 0.149 0.788 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.951 -0.808 1.560 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 4.455 -0.091 0.520 0.00 0.00 +0.186 C BRANCH 26 27 ATOM 27 C LIG 1 5.055 0.734 1.662 0.00 0.00 +0.328 C ATOM 28 O LIG 1 5.009 1.959 1.715 0.00 0.00 -0.249 OA BRANCH 27 30 ATOM 29 C LIG 1 6.256 0.632 3.669 0.00 0.00 +0.280 C ATOM 30 O LIG 1 5.653 -0.069 2.583 0.00 0.00 -0.467 OA ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 5.405 -0.081 -0.683 0.00 0.00 +0.069 C BRANCH 31 32 ATOM 32 C LIG 1 6.686 -0.845 -0.449 0.00 0.00 -0.045 A ATOM 33 C LIG 1 7.887 -0.163 -0.209 0.00 0.00 +0.004 A ATOM 34 C LIG 1 9.066 -0.871 0.026 0.00 0.00 +0.000 A ATOM 35 C LIG 1 9.056 -2.265 0.024 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.868 -2.952 -0.214 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.687 -2.246 -0.450 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 1 24 BRANCH 1 38 ATOM 38 C LIG 1 0.645 2.305 1.286 0.00 0.00 +0.012 C ATOM 39 C LIG 1 0.805 2.079 2.792 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.613 3.390 0.813 0.00 0.00 +0.009 C ENDBRANCH 1 38 TORSDOF 16