REMARK Name = BDB001146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.708 -0.032 -0.709 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.875 0.809 -1.418 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.556 0.897 -1.099 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -1.077 2.037 -1.992 0.00 0.00 +0.013 C ATOM 5 C LIG 1 -1.657 1.367 -3.249 0.00 0.00 +0.007 C ATOM 6 C LIG 1 -1.498 -0.140 -3.048 0.00 0.00 +0.024 C ATOM 7 C LIG 1 0.155 2.893 -2.249 0.00 0.00 +0.024 C ATOM 8 C LIG 1 -1.388 -0.328 -1.535 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.299 1.894 -2.291 0.00 0.00 +0.108 C ATOM 10 O LIG 1 1.286 -0.707 0.235 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -2.720 -0.326 -0.934 0.00 0.00 -0.307 N ATOM 12 H LIG 1 -3.407 0.330 -1.288 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -2.954 -0.851 0.319 0.00 0.00 +0.248 C ATOM 14 O LIG 1 -2.134 -1.486 0.966 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 -4.311 -0.589 0.868 0.00 0.00 +0.086 A ATOM 16 C LIG 1 -5.127 -1.661 1.325 0.00 0.00 -0.002 A ATOM 17 C LIG 1 -6.420 -1.352 1.821 0.00 0.00 -0.017 A ATOM 18 C LIG 1 -7.263 -2.379 2.277 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -6.854 -3.711 2.248 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.596 -4.035 1.760 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.864 -0.020 1.851 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -6.050 1.019 1.405 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -4.746 -3.025 1.303 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -4.772 0.737 0.936 0.00 0.00 +0.133 A BRANCH 24 25 ATOM 25 O LIG 1 -4.011 1.792 0.493 0.00 0.00 -0.494 OA ATOM 26 C LIG 1 -3.221 2.306 1.570 0.00 0.00 +0.277 C ENDBRANCH 24 25 ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 27 ATOM 27 C LIG 1 3.197 -0.149 -1.132 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 4.352 0.975 0.736 0.00 0.00 +0.230 C ATOM 29 N LIG 1 3.939 -0.198 0.132 0.00 0.00 -0.302 N ATOM 30 H LIG 1 3.639 -0.932 0.765 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 4.301 2.071 0.176 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.835 0.798 2.195 0.00 0.00 +0.137 C ATOM 33 C LIG 1 3.632 1.021 3.111 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 34 C LIG 1 6.457 1.721 3.788 0.00 0.00 +0.101 C ATOM 35 N LIG 1 5.962 1.721 2.424 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 5.674 2.661 2.144 0.00 0.00 +0.122 HD ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 37 ATOM 37 C LIG 1 3.490 -1.392 -2.031 0.00 0.00 -0.011 C ATOM 38 C LIG 1 5.000 -1.441 -2.352 0.00 0.00 +0.013 C ATOM 39 C LIG 1 2.733 -1.278 -3.367 0.00 0.00 +0.013 C ATOM 40 C LIG 1 3.096 -2.724 -1.363 0.00 0.00 +0.013 C ENDBRANCH 27 37 ENDBRANCH 1 27 TORSDOF 8