REMARK Name = BDB042876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.958 0.108 -1.320 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.308 0.343 -1.630 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.941 -0.386 -2.576 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.274 -1.397 -3.172 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.998 -1.624 -2.808 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.294 -0.907 -1.916 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 3.175 1.176 -0.470 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.362 1.137 0.766 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.104 1.199 -0.134 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.087 0.330 0.244 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.250 0.944 -0.431 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.807 2.171 -1.129 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.494 2.563 -0.434 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.040 0.617 -1.234 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.392 0.343 -0.370 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 5.434 0.811 -1.441 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.781 2.300 -1.282 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.022 0.538 -2.890 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.189 -1.201 -0.359 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 5.431 -2.008 0.031 0.00 0.00 +0.097 C BRANCH 20 24 ATOM 21 C LIG 1 7.585 -2.357 3.115 0.00 0.00 +0.128 C ATOM 22 N LIG 1 7.074 -2.347 1.767 0.00 0.00 -0.318 N ATOM 23 H LIG 1 7.520 -2.942 1.081 0.00 0.00 +0.148 HD ATOM 24 C LIG 1 5.828 -1.829 1.484 0.00 0.00 +0.213 C ATOM 25 O LIG 1 5.109 -1.300 2.324 0.00 0.00 -0.276 OA ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -4.088 1.319 -1.054 0.00 0.00 -0.434 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.126 1.390 0.325 0.00 0.00 +0.138 A ATOM 28 C LIG 1 -4.382 0.301 1.188 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -4.388 0.551 2.575 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -4.182 1.835 3.070 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -4.203 2.041 4.393 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -3.976 2.907 2.215 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -3.958 2.685 0.841 0.00 0.00 +0.050 A BRANCH 28 34 ATOM 34 C LIG 1 -4.673 -1.064 0.727 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -5.878 -1.442 0.125 0.00 0.00 +0.055 A ATOM 36 N LIG 1 -6.096 -2.725 -0.266 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -5.114 -3.612 -0.060 0.00 0.00 +0.221 A ATOM 38 N LIG 1 -3.933 -3.362 0.514 0.00 0.00 -0.243 NA ATOM 39 C LIG 1 -3.746 -2.085 0.895 0.00 0.00 +0.123 A BRANCH 35 40 ATOM 40 C LIG 1 -6.995 -0.447 -0.136 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -7.785 0.137 1.013 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -8.436 -0.848 0.091 0.00 0.00 +0.010 C ENDBRANCH 35 40 ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10