REMARK Name = BDB047468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.474 0.338 0.899 0.00 0.00 -0.295 N ATOM 2 H LIG 1 0.849 1.267 1.088 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 15 ATOM 3 C LIG 1 6.873 -0.706 -1.427 0.00 0.00 +0.121 A ATOM 4 C LIG 1 6.078 0.328 -0.923 0.00 0.00 +0.054 A ATOM 5 C LIG 1 5.405 0.167 0.297 0.00 0.00 +0.015 A ATOM 6 C LIG 1 4.546 1.241 0.892 0.00 0.00 +0.141 C ATOM 7 N LIG 1 3.137 0.869 0.846 0.00 0.00 -0.333 N ATOM 8 H LIG 1 2.785 0.850 -0.114 0.00 0.00 +0.147 HD ATOM 9 C LIG 1 2.715 -0.320 1.493 0.00 0.00 +0.131 A ATOM 10 C LIG 1 3.509 -1.274 2.133 0.00 0.00 +0.247 A ATOM 11 O LIG 1 4.886 -1.207 2.195 0.00 0.00 -0.436 OA ATOM 12 N LIG 1 3.020 -2.356 2.774 0.00 0.00 -0.199 NA ATOM 13 C LIG 1 1.696 -2.511 2.733 0.00 0.00 +0.227 A ATOM 14 N LIG 1 0.824 -1.695 2.134 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 1.334 -0.602 1.541 0.00 0.00 +0.151 A ATOM 16 C LIG 1 5.520 -1.040 0.989 0.00 0.00 +0.135 A ATOM 17 C LIG 1 6.324 -2.068 0.507 0.00 0.00 +0.050 A ATOM 18 C LIG 1 6.994 -1.898 -0.704 0.00 0.00 +0.049 A BRANCH 3 20 ATOM 19 C LIG 1 7.496 0.507 -3.378 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.581 -0.678 -2.597 0.00 0.00 -0.495 OA ENDBRANCH 3 20 ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 C LIG 1 -0.917 0.310 0.752 0.00 0.00 +0.069 A ATOM 22 C LIG 1 -1.627 1.451 0.424 0.00 0.00 +0.139 A ATOM 23 N LIG 1 -2.957 1.501 0.197 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -3.623 0.349 0.283 0.00 0.00 +0.222 A ATOM 25 N LIG 1 -3.049 -0.833 0.551 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 -1.710 -0.821 0.769 0.00 0.00 +0.139 A BRANCH 24 27 ATOM 27 N LIG 1 -4.991 0.271 0.075 0.00 0.00 -0.250 N ATOM 28 H LIG 1 -5.339 -0.666 0.191 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 -5.835 1.324 -0.167 0.00 0.00 +0.251 C ATOM 30 O LIG 1 -5.549 2.514 -0.195 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -7.260 0.944 -0.380 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -8.254 1.829 0.052 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -9.590 1.500 -0.135 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -10.543 2.342 0.287 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -9.958 0.310 -0.755 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -8.973 -0.567 -1.204 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -7.623 -0.251 -1.022 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 5