REMARK Name = BDB028916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.133 -4.340 1.441 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.631 -3.383 0.470 0.00 0.00 -0.318 N ATOM 3 C LIG 1 3.349 -2.178 0.272 0.00 0.00 +0.261 A ATOM 4 O LIG 1 4.385 -1.891 0.863 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.746 -1.290 -0.720 0.00 0.00 +0.072 A ATOM 6 C LIG 1 3.093 -0.005 -1.212 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.150 0.329 -2.170 0.00 0.00 +0.096 A ATOM 8 N LIG 1 1.226 -0.693 -2.247 0.00 0.00 -0.337 N ATOM 9 C LIG 1 1.599 -1.682 -1.381 0.00 0.00 +0.057 A ATOM 10 C LIG 1 0.921 -2.900 -1.167 0.00 0.00 +0.044 A ATOM 11 C LIG 1 1.469 -3.706 -0.239 0.00 0.00 +0.091 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.172 0.882 -0.831 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.245 1.374 0.481 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.282 2.238 0.877 0.00 0.00 +0.081 A ATOM 15 C LIG 1 6.252 2.595 -0.065 0.00 0.00 +0.164 A ATOM 16 C LIG 1 6.170 2.098 -1.368 0.00 0.00 +0.166 A ATOM 17 F LIG 1 7.109 2.456 -2.258 0.00 0.00 -0.202 F ATOM 18 C LIG 1 5.143 1.252 -1.762 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 5.258 2.724 2.288 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.319 2.483 3.038 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.319 3.461 2.724 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.301 3.828 3.665 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.071 3.719 2.094 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.297 3.432 0.243 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 7.838 3.518 -0.568 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.031 -0.649 -3.078 0.00 0.00 +0.217 C BRANCH 26 27 ATOM 27 C LIG 1 -1.253 -0.529 -2.272 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.210 0.416 -1.262 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.307 0.839 -1.052 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -2.231 -1.212 -2.571 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.242 0.782 -0.362 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.927 1.651 0.686 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.335 2.276 0.907 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.935 2.013 1.560 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.211 1.575 1.462 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.526 0.726 0.459 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.559 0.333 -0.473 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.853 0.277 0.322 0.00 0.00 -0.311 N ATOM 39 C LIG 1 -5.983 -1.198 0.331 0.00 0.00 +0.134 C ATOM 40 C LIG 1 -7.451 -1.593 0.096 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -8.325 -0.993 1.063 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -8.221 0.440 0.999 0.00 0.00 +0.178 C ATOM 43 C LIG 1 -6.787 0.912 1.280 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7