REMARK Name = BDB008120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.308 -0.791 0.022 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.765 0.054 -0.178 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.795 0.893 0.391 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.208 -2.006 -0.155 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.592 -0.125 0.579 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.692 -1.095 0.545 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.705 -1.775 1.293 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.297 -1.477 -0.635 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -3.035 -0.995 -1.731 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.300 -2.570 -0.520 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.466 -3.447 -1.599 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -5.399 -4.489 -1.530 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -5.593 -5.410 -2.698 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -6.190 -4.621 -0.380 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -6.038 -3.737 0.690 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.096 -2.711 0.623 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -1.921 1.237 -0.065 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 -5.321 3.163 1.805 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -5.460 2.498 0.585 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.363 1.886 -0.026 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.104 1.924 0.581 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.967 2.587 1.808 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.068 3.201 2.416 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -6.477 3.707 2.289 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -6.589 3.711 4.711 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -6.417 4.536 3.447 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 2.078 -0.494 -0.522 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 2.858 -0.661 0.795 0.00 0.00 +0.234 C ATOM 29 N LIG 1 3.871 -1.590 0.745 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.062 -2.080 -0.118 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 2.620 0.034 1.784 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 4.801 -1.771 1.836 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 6.089 -1.042 1.552 0.00 0.00 -0.030 A ATOM 34 C LIG 1 6.209 0.320 1.856 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.391 1.009 1.575 0.00 0.00 +0.005 A ATOM 36 C LIG 1 8.476 0.348 0.984 0.00 0.00 -0.034 A ATOM 37 C LIG 1 8.348 -1.009 0.660 0.00 0.00 +0.005 A ATOM 38 C LIG 1 7.165 -1.699 0.941 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.746 1.095 0.665 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 9.686 1.702 -0.659 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 8.882 2.327 -0.697 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 9.496 0.973 -1.345 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 2.870 0.447 -1.444 0.00 0.00 +0.068 C BRANCH 43 44 ATOM 44 C LIG 1 2.323 0.691 -2.831 0.00 0.00 -0.027 A ATOM 45 C LIG 1 2.933 1.658 -3.630 0.00 0.00 +0.114 A ATOM 46 N LIG 1 2.551 1.971 -4.889 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 1.500 1.288 -5.387 0.00 0.00 +0.111 A ATOM 48 C LIG 1 0.825 0.304 -4.687 0.00 0.00 +0.020 A ATOM 49 C LIG 1 1.247 -0.001 -3.395 0.00 0.00 +0.006 A ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 2 27 TORSDOF 15