REMARK Name = BDB042934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.831 -1.201 0.978 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.534 -1.261 1.730 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.340 0.234 1.365 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.414 0.472 0.060 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.816 0.682 0.493 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.838 1.000 1.931 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.378 1.121 2.365 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.884 0.250 1.335 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.453 1.606 -0.356 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.087 1.198 -1.542 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -3.558 2.114 -2.414 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -3.451 3.429 -2.109 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -2.865 3.771 -0.949 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.357 2.921 -0.044 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -3.179 -0.107 -1.975 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.709 -1.029 -1.102 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.038 -1.022 -0.658 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.510 -2.057 0.163 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -4.645 -3.068 0.558 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -5.090 -4.040 1.366 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.329 -3.097 0.116 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -2.869 -2.091 -0.736 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.030 -0.052 -1.154 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -6.567 0.901 -0.272 0.00 0.00 -0.292 N ATOM 25 O LIG 1 -6.388 -0.210 -2.319 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.707 1.724 -0.741 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.938 0.881 -1.088 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.320 2.663 -1.885 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -6.075 1.108 1.114 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -5.732 2.572 1.410 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -7.070 0.574 2.147 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 32 ATOM 32 C LIG 1 2.897 -1.999 1.632 0.00 0.00 +0.059 C BRANCH 32 34 ATOM 33 C LIG 1 4.000 -4.335 1.714 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.861 -3.488 1.124 0.00 0.00 -0.000 C ATOM 35 C LIG 1 1.540 -4.209 1.426 0.00 0.00 +0.009 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 4.303 -1.359 1.415 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 4.764 -1.234 -0.046 0.00 0.00 +0.017 C BRANCH 37 38 ATOM 38 C LIG 1 6.161 -0.592 -0.110 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 6.608 -0.303 -1.484 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 6.860 -1.532 -2.244 0.00 0.00 +0.105 C BRANCH 39 41 ATOM 41 C LIG 1 7.772 0.624 -1.564 0.00 0.00 +0.062 C ATOM 42 C LIG 1 8.952 0.229 -0.660 0.00 0.00 +0.024 C BRANCH 41 43 ATOM 43 C LIG 1 7.305 2.064 -1.274 0.00 0.00 +0.114 C BRANCH 43 44 ATOM 44 C LIG 1 8.270 3.118 -1.778 0.00 0.00 +0.212 C ATOM 45 O LIG 1 9.310 2.899 -2.384 0.00 0.00 -0.276 OA ATOM 46 N LIG 1 7.888 4.400 -1.494 0.00 0.00 -0.329 N ATOM 47 H LIG 1 8.448 5.140 -1.898 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 6.952 4.623 -1.187 0.00 0.00 +0.145 HD ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 15