REMARK Name = BDB050914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.295 -0.109 1.272 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.450 0.211 0.320 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.029 -0.106 1.815 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.233 -0.682 2.869 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.449 -0.685 1.960 0.00 0.00 +0.163 C BRANCH 5 8 ATOM 6 N LIG 1 4.879 -0.256 2.077 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.914 -1.048 2.708 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.713 -0.008 1.388 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.678 0.709 0.383 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 6.170 0.294 1.640 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LIG 1 6.624 -0.585 0.460 0.00 0.00 +0.231 C ATOM 12 O LIG 1 7.244 -1.638 0.581 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 6.168 -0.182 -0.769 0.00 0.00 -0.328 N ATOM 14 H LIG 1 5.285 0.329 -0.783 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 6.298 -0.850 -1.519 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 7.154 0.252 2.817 0.00 0.00 +0.034 C BRANCH 16 18 ATOM 17 C LIG 1 9.284 0.859 1.522 0.00 0.00 +0.007 C ATOM 18 C LIG 1 8.358 1.204 2.688 0.00 0.00 -0.015 C ATOM 19 C LIG 1 9.152 1.205 3.998 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 20 ATOM 20 C LIG 1 2.502 -2.223 1.895 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 2.594 -2.803 0.501 0.00 0.00 -0.045 A ATOM 22 C LIG 1 1.430 -3.118 -0.213 0.00 0.00 +0.004 A ATOM 23 C LIG 1 1.508 -3.639 -1.507 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.751 -3.858 -2.096 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.917 -3.564 -1.391 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.839 -3.044 -0.097 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -1.056 0.552 0.935 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 N LIG 1 -0.566 1.850 0.460 0.00 0.00 -0.303 N ATOM 29 H LIG 1 0.433 2.028 0.438 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -1.311 2.888 -0.031 0.00 0.00 +0.231 C ATOM 31 O LIG 1 -0.721 3.883 -0.455 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.847 2.796 0.029 0.00 0.00 +0.141 C ATOM 33 N LIG 1 -3.324 3.260 1.359 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -2.801 4.113 1.585 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -4.744 3.617 1.171 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -4.952 3.834 -0.338 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -5.671 5.135 -0.689 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -6.899 5.323 0.197 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -6.574 5.278 1.695 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -5.143 4.834 2.006 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -3.554 3.736 -0.937 0.00 0.00 +0.033 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -1.395 -0.360 -0.258 0.00 0.00 +0.032 C BRANCH 42 43 ATOM 43 C LIG 1 -2.368 -1.477 0.134 0.00 0.00 +0.004 C BRANCH 43 44 ATOM 44 C LIG 1 -2.651 -2.454 -1.015 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 -3.487 -1.826 -2.144 0.00 0.00 +0.084 C BRANCH 45 46 ATOM 46 N LIG 1 -3.785 -2.699 -3.293 0.00 0.00 -0.303 NA ATOM 47 C LIG 1 -2.563 -3.009 -4.040 0.00 0.00 +0.105 C BRANCH 46 48 ATOM 48 C LIG 1 -4.581 -3.907 -2.974 0.00 0.00 +0.050 C ATOM 49 C LIG 1 -4.982 -4.675 -4.246 0.00 0.00 +0.024 C ATOM 50 C LIG 1 -5.874 -3.572 -2.211 0.00 0.00 +0.024 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 3 27 TORSDOF 17