REMARK Name = BDB033855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.020 -1.656 0.126 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.779 -3.171 0.054 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.311 -3.631 -0.912 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.483 -5.104 -0.558 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.203 -5.199 0.942 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.348 -3.837 1.364 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 7 C LIG 1 3.443 -1.450 0.661 0.00 0.00 +0.234 C ATOM 8 N LIG 1 2.125 -1.348 1.034 0.00 0.00 -0.302 N ATOM 9 H LIG 1 1.870 -1.121 1.991 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.786 -1.794 -0.470 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.458 -1.092 1.763 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C LIG 1 6.848 -1.629 2.178 0.00 0.00 +0.213 C ATOM 13 N LIG 1 5.783 -1.515 1.321 0.00 0.00 -0.304 N ATOM 14 H LIG 1 5.917 -1.600 0.318 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 6.756 -1.434 3.385 0.00 0.00 -0.276 OA BRANCH 12 17 ATOM 16 C LIG 1 9.321 -2.039 2.420 0.00 0.00 +0.013 C ATOM 17 C LIG 1 8.132 -2.019 1.477 0.00 0.00 +0.092 C ENDBRANCH 12 17 ENDBRANCH 11 13 BRANCH 11 18 ATOM 18 C LIG 1 4.385 0.399 2.150 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.914 1.352 1.100 0.00 0.00 -0.045 A ATOM 20 C LIG 1 6.233 1.825 1.182 0.00 0.00 +0.012 A ATOM 21 C LIG 1 6.761 2.689 0.208 0.00 0.00 -0.018 A ATOM 22 C LIG 1 5.946 3.091 -0.872 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.475 3.951 -1.848 0.00 0.00 +0.008 A ATOM 24 C LIG 1 7.790 4.409 -1.758 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.592 4.014 -0.692 0.00 0.00 +0.001 A ATOM 26 C LIG 1 4.626 2.621 -0.947 0.00 0.00 +0.009 A ATOM 27 C LIG 1 8.082 3.159 0.286 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.114 1.762 0.029 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 1 29 ATOM 29 C LIG 1 -0.185 -0.839 0.632 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -1.107 -0.495 -0.324 0.00 0.00 -0.301 N ATOM 31 H LIG 1 -1.060 -0.917 -1.249 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -0.307 -0.516 1.815 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.389 0.122 0.028 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 -3.327 -0.095 -1.179 0.00 0.00 +0.235 C ATOM 35 N LIG 1 -4.519 0.582 -1.120 0.00 0.00 -0.303 N ATOM 36 H LIG 1 -4.701 1.135 -0.284 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -3.033 -0.868 -2.093 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.621 0.311 -2.020 0.00 0.00 +0.134 C BRANCH 38 39 ATOM 39 C LIG 1 -6.348 1.575 -2.489 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -7.455 1.449 -3.354 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -8.137 2.575 -3.818 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -7.715 3.838 -3.431 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -8.368 4.919 -3.877 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -6.619 3.997 -2.594 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.934 2.871 -2.129 0.00 0.00 +0.008 A ENDBRANCH 38 39 BRANCH 38 46 ATOM 46 C LIG 1 -6.537 -0.707 -1.341 0.00 0.00 -0.023 A ATOM 47 C LIG 1 -7.414 -0.331 -0.306 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -8.220 -1.282 0.320 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -8.144 -2.612 -0.074 0.00 0.00 +0.123 A ATOM 50 F LIG 1 -8.917 -3.523 0.530 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -7.276 -3.011 -1.083 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -6.469 -2.062 -1.712 0.00 0.00 +0.008 A ENDBRANCH 38 46 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 53 ATOM 53 C LIG 1 -2.231 1.619 0.388 0.00 0.00 +0.115 C BRANCH 53 54 ATOM 54 N LIG 1 -3.441 2.244 0.988 0.00 0.00 -0.306 NA ATOM 55 C LIG 1 -3.649 1.765 2.364 0.00 0.00 +0.104 C ATOM 56 C LIG 1 -3.268 3.704 1.018 0.00 0.00 +0.104 C ENDBRANCH 53 54 ENDBRANCH 33 53 ENDBRANCH 30 33 ENDBRANCH 1 29 TORSDOF 15