REMARK Name = BDB012005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.907 0.481 -0.644 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.664 -0.044 -1.004 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.071 -1.236 -0.495 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -0.329 -1.335 -0.263 0.00 0.00 +0.058 A ATOM 5 C LIG 1 -0.839 -2.608 0.059 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.008 -3.725 0.198 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.359 -3.604 0.006 0.00 0.00 +0.002 A ATOM 8 N LIG 1 -1.210 -0.179 -0.266 0.00 0.00 -0.262 N ATOM 9 C LIG 1 -0.699 1.121 -0.210 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.889 1.837 0.779 0.00 0.00 -0.273 OA ATOM 11 C LIG 1 -0.056 1.643 -1.512 0.00 0.00 +0.177 C ATOM 12 C LIG 1 1.893 -2.370 -0.349 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.909 0.611 -2.075 0.00 0.00 +0.145 C ATOM 14 O LIG 1 3.490 1.337 -1.308 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 15 C LIG 1 4.804 -0.586 3.053 0.00 0.00 +0.017 A ATOM 16 C LIG 1 5.542 -0.523 1.864 0.00 0.00 +0.012 A ATOM 17 C LIG 1 4.910 -0.177 0.665 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.536 0.090 0.644 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.801 0.058 1.834 0.00 0.00 +0.014 A ATOM 20 C LIG 1 3.433 -0.292 3.031 0.00 0.00 +0.012 A BRANCH 15 22 ATOM 21 C LIG 1 6.928 -1.076 4.441 0.00 0.00 +0.091 C ATOM 22 C LIG 1 5.429 -0.957 4.358 0.00 0.00 +0.160 C ATOM 23 O LIG 1 4.718 -1.168 5.338 0.00 0.00 -0.292 OA ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 11 24 ATOM 24 N LIG 1 0.626 2.920 -1.263 0.00 0.00 -0.301 N ATOM 25 H LIG 1 1.510 2.885 -0.765 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 0.082 4.174 -1.276 0.00 0.00 +0.230 C ATOM 27 O LIG 1 0.746 5.101 -0.808 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.310 4.397 -1.916 0.00 0.00 +0.135 C ATOM 29 C LIG 1 -1.674 5.880 -1.930 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 N LIG 1 -2.349 3.640 -1.191 0.00 0.00 -0.320 NA ATOM 31 H LIG 1 -3.267 4.024 -1.410 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 -2.213 3.786 -0.186 0.00 0.00 +0.119 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 8 33 ATOM 33 C LIG 1 -2.589 -0.289 0.213 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 -3.490 -0.842 -0.847 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -4.585 -1.730 -0.673 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -5.071 -1.912 -1.956 0.00 0.00 +0.168 A ATOM 37 C LIG 1 -6.156 -2.722 -2.279 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -6.774 -3.381 -1.211 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -6.316 -3.223 0.101 0.00 0.00 +0.001 A ATOM 40 O LIG 1 -4.329 -1.180 -2.828 0.00 0.00 -0.354 OA ATOM 41 C LIG 1 -5.218 -2.397 0.390 0.00 0.00 +0.013 A ATOM 42 N LIG 1 -3.340 -0.499 -2.138 0.00 0.00 -0.080 NA ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 7