REMARK Name = BDB034591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.374 -1.907 -0.260 0.00 0.00 -0.280 N ATOM 2 H LIG 1 0.760 -2.639 -0.844 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.963 -2.122 0.000 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -1.440 -3.238 -0.219 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.506 0.060 -0.034 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.514 -0.851 -0.448 0.00 0.00 +0.030 A ATOM 7 C LIG 1 1.283 -0.945 0.218 0.00 0.00 +0.034 A ATOM 8 C LIG 1 1.063 -0.149 1.341 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.035 0.758 1.766 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.244 0.866 1.082 0.00 0.00 +0.007 A BRANCH 5 11 ATOM 11 C LIG 1 4.846 0.188 -0.763 0.00 0.00 +0.172 C ATOM 12 F LIG 1 5.590 1.223 -0.238 0.00 0.00 -0.234 F ATOM 13 C LIG 1 4.604 0.558 -2.232 0.00 0.00 +0.056 C BRANCH 11 14 ATOM 14 C LIG 1 5.675 -1.111 -0.595 0.00 0.00 +0.274 C ATOM 15 F LIG 1 5.855 -1.362 0.740 0.00 0.00 -0.233 F BRANCH 14 18 ATOM 16 C LIG 1 8.394 -0.187 0.639 0.00 0.00 +0.151 C ATOM 17 N LIG 1 8.172 -0.629 -0.712 0.00 0.00 -0.318 N ATOM 18 C LIG 1 6.998 -1.049 -1.281 0.00 0.00 +0.171 A ATOM 19 N LIG 1 7.237 -1.391 -2.533 0.00 0.00 -0.132 NA ATOM 20 N LIG 1 8.569 -1.178 -2.788 0.00 0.00 -0.138 NA ATOM 21 C LIG 1 9.118 -0.723 -1.686 0.00 0.00 +0.224 A ENDBRANCH 14 18 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.875 -1.034 0.452 0.00 0.00 +0.129 A ATOM 23 N LIG 1 -1.615 0.216 0.019 0.00 0.00 -0.227 NA ATOM 24 C LIG 1 -2.471 1.179 0.394 0.00 0.00 +0.133 A ATOM 25 N LIG 1 -3.550 0.940 1.167 0.00 0.00 -0.235 NA ATOM 26 C LIG 1 -3.807 -0.330 1.552 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -2.973 -1.370 1.212 0.00 0.00 +0.057 A BRANCH 24 28 ATOM 28 C LIG 1 -2.208 2.594 -0.057 0.00 0.00 +0.057 C ATOM 29 C LIG 1 -3.261 3.348 -0.839 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -2.004 2.900 -1.523 0.00 0.00 +0.012 C ENDBRANCH 24 28 BRANCH 26 31 ATOM 31 C LIG 1 -5.049 -0.579 2.390 0.00 0.00 +0.140 C BRANCH 31 32 ATOM 32 N LIG 1 -6.353 -0.768 1.738 0.00 0.00 -0.291 NA ATOM 33 C LIG 1 -6.350 -1.660 0.562 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -7.332 -0.672 -0.133 0.00 0.00 +0.134 C ATOM 35 F LIG 1 -7.069 -0.414 -1.438 0.00 0.00 -0.240 F ATOM 36 C LIG 1 -8.809 -0.997 0.018 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -6.764 0.364 0.880 0.00 0.00 +0.126 C ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 3 22 TORSDOF 8