REMARK Name = BDB033168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.726 0.992 -0.177 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.587 0.124 -0.400 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.086 0.821 0.810 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.569 1.170 0.625 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.446 0.444 1.651 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.086 -0.961 1.867 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.681 -1.109 2.293 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.180 0.154 2.162 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.873 1.980 0.446 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.846 1.928 -0.954 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.604 1.360 -1.229 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.180 1.183 -2.502 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.987 1.605 -3.485 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.168 2.214 -3.329 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.566 2.359 -2.051 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.401 2.178 0.273 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.790 -0.120 1.090 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.351 1.203 1.242 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.915 1.638 2.501 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.849 0.747 3.573 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.229 -0.577 3.387 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.157 -1.432 4.415 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.699 -1.021 2.159 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.678 -0.285 -0.518 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.373 -0.650 -0.155 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.687 -1.449 -0.789 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.590 0.497 0.347 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.439 1.502 -0.434 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.469 -0.426 1.195 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -6.827 -0.333 -2.997 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.239 -0.979 -1.684 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 2.394 -1.846 0.723 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.879 -1.968 0.288 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.270 -0.810 -0.461 0.00 0.00 -0.373 OA ATOM 35 C LIG 1 5.591 -0.914 -0.996 0.00 0.00 +0.182 C ATOM 36 C LIG 1 6.646 -1.118 0.105 0.00 0.00 +0.100 C ATOM 37 C LIG 1 6.270 -2.319 0.977 0.00 0.00 +0.027 C ATOM 38 C LIG 1 4.830 -2.207 1.465 0.00 0.00 +0.035 C BRANCH 36 39 ATOM 39 N LIG 1 7.990 -1.295 -0.435 0.00 0.00 -0.294 N ATOM 40 H LIG 1 8.190 -2.178 -0.885 0.00 0.00 +0.151 HD ATOM 41 C LIG 1 8.678 -0.233 -0.953 0.00 0.00 +0.300 C ATOM 42 N LIG 1 9.881 -0.627 -1.477 0.00 0.00 -0.294 N ATOM 43 H LIG 1 10.309 -1.406 -0.994 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 8.289 0.925 -0.950 0.00 0.00 -0.253 OA BRANCH 42 45 ATOM 45 C LIG 1 10.797 0.384 -1.994 0.00 0.00 +0.177 C BRANCH 45 46 ATOM 46 C LIG 1 11.395 1.297 -0.926 0.00 0.00 +0.358 C ATOM 47 F LIG 1 12.122 0.543 -0.055 0.00 0.00 -0.208 F ATOM 48 F LIG 1 12.273 2.155 -1.508 0.00 0.00 -0.208 F ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11