REMARK Name = BDB036110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.060 1.599 1.259 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.675 0.567 0.330 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.247 0.632 0.908 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.259 1.442 0.059 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.084 1.551 0.790 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.660 0.252 1.175 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.698 -0.530 1.965 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.655 -0.730 1.276 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.893 1.403 2.079 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.704 2.958 0.070 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.554 2.870 0.859 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.899 3.974 1.285 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.395 5.160 0.910 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.485 5.358 0.158 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.131 4.239 -0.228 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.352 1.800 -0.285 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.597 1.828 -1.148 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.212 1.843 -1.353 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.699 1.813 -2.654 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.577 1.814 -3.741 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.955 1.835 -3.520 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.790 1.846 -4.569 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.478 1.845 -2.233 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.339 0.738 0.949 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -8.160 1.908 0.206 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -8.475 3.032 0.591 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.932 -0.612 0.497 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.075 -1.625 0.575 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.703 -1.112 1.261 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -10.416 1.072 2.274 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.902 0.901 2.294 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.230 -0.463 0.023 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 3.117 -1.676 0.398 0.00 0.00 +0.003 C ATOM 34 C LIG 1 4.196 -1.298 1.432 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.381 -2.256 1.367 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.135 -2.140 0.021 0.00 0.00 -0.021 C ATOM 37 C LIG 1 7.271 -1.089 0.101 0.00 0.00 +0.026 C ATOM 38 C LIG 1 8.354 -1.489 -0.937 0.00 0.00 +0.076 C ATOM 39 C LIG 1 8.054 -2.968 -1.121 0.00 0.00 +0.144 C ATOM 40 O LIG 1 8.663 -3.720 -1.875 0.00 0.00 -0.297 OA ATOM 41 C LIG 1 6.912 -3.438 -0.258 0.00 0.00 +0.082 C ATOM 42 C LIG 1 5.151 -1.813 -1.138 0.00 0.00 +0.007 C ATOM 43 C LIG 1 3.735 -2.319 -0.862 0.00 0.00 +0.005 C BRANCH 38 44 ATOM 44 C LIG 1 9.785 -1.342 -0.402 0.00 0.00 +0.176 C BRANCH 44 45 ATOM 45 O LIG 1 9.902 -1.932 0.901 0.00 0.00 -0.382 OA ATOM 46 C LIG 1 11.247 -1.907 1.364 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 38 44 BRANCH 38 47 ATOM 47 C LIG 1 8.156 -0.752 -2.274 0.00 0.00 +0.176 C BRANCH 47 48 ATOM 48 O LIG 1 9.357 -0.749 -3.049 0.00 0.00 -0.382 OA ATOM 49 C LIG 1 9.162 -0.175 -4.334 0.00 0.00 +0.194 C ENDBRANCH 47 48 ENDBRANCH 38 47 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12