REMARK Name = BDB060818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.962 -1.557 1.943 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.622 -1.321 0.622 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.970 -0.839 0.477 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -3.376 -0.682 -0.851 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.689 -0.222 -1.123 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.457 0.035 -0.027 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.990 -0.129 1.220 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -2.082 -1.151 -1.889 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.772 -0.563 1.530 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -1.018 -1.511 -0.609 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.908 0.191 2.334 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -7.200 0.692 2.098 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -8.058 0.989 3.157 0.00 0.00 +0.145 A ATOM 14 F LIG 1 -9.279 1.477 2.881 0.00 0.00 -0.204 F ATOM 15 C LIG 1 -7.691 0.769 4.488 0.00 0.00 +0.060 A ATOM 16 C LIG 1 -6.394 0.325 4.740 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.525 0.024 3.680 0.00 0.00 +0.013 A BRANCH 15 18 ATOM 18 N LIG 1 -8.514 1.184 5.546 0.00 0.00 -0.356 N ATOM 19 H LIG 1 -8.375 0.672 6.410 0.00 0.00 +0.142 HD ATOM 20 H LIG 1 -9.493 1.252 5.274 0.00 0.00 +0.142 HD ENDBRANCH 15 18 ENDBRANCH 7 11 BRANCH 5 21 ATOM 21 N LIG 1 -5.291 0.040 -2.362 0.00 0.00 -0.310 N ATOM 22 C LIG 1 -6.713 -0.378 -2.409 0.00 0.00 +0.134 C ATOM 23 C LIG 1 -7.407 0.178 -3.661 0.00 0.00 +0.178 C ATOM 24 O LIG 1 -6.702 -0.178 -4.859 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -5.377 0.367 -4.814 0.00 0.00 +0.178 C ATOM 26 C LIG 1 -4.576 -0.187 -3.624 0.00 0.00 +0.134 C ENDBRANCH 5 21 BRANCH 10 27 ATOM 27 C LIG 1 0.379 -1.990 -0.916 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 N LIG 1 1.413 -1.128 -0.316 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.737 -1.773 -0.426 0.00 0.00 +0.104 C ATOM 30 C LIG 1 3.859 -0.907 0.175 0.00 0.00 +0.123 C ATOM 31 N LIG 1 3.878 0.444 -0.398 0.00 0.00 -0.293 N ATOM 32 C LIG 1 4.989 1.285 -0.214 0.00 0.00 +0.282 C ATOM 33 O LIG 1 4.839 2.483 0.033 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 2.568 1.097 -0.380 0.00 0.00 +0.123 C ATOM 35 C LIG 1 1.460 0.202 -0.965 0.00 0.00 +0.104 C BRANCH 32 36 ATOM 36 C LIG 1 6.312 0.708 -0.378 0.00 0.00 +0.191 A ATOM 37 O LIG 1 7.343 1.273 0.323 0.00 0.00 -0.449 OA ATOM 38 C LIG 1 8.489 0.604 0.005 0.00 0.00 +0.148 A ATOM 39 C LIG 1 8.204 -0.395 -0.922 0.00 0.00 +0.022 A ATOM 40 C LIG 1 9.253 -1.205 -1.391 0.00 0.00 +0.012 A ATOM 41 C LIG 1 10.548 -0.985 -0.905 0.00 0.00 +0.002 A ATOM 42 C LIG 1 10.800 0.026 0.026 0.00 0.00 +0.017 A ATOM 43 C LIG 1 9.770 0.854 0.507 0.00 0.00 +0.079 A ATOM 44 C LIG 1 6.809 -0.310 -1.172 0.00 0.00 +0.063 A BRANCH 43 45 ATOM 45 C LIG 1 10.081 1.918 1.487 0.00 0.00 +0.245 C ATOM 46 O LIG 1 11.217 2.065 1.922 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 9.067 2.737 1.889 0.00 0.00 -0.325 N ATOM 48 H LIG 1 9.283 3.488 2.530 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 8.127 2.673 1.514 0.00 0.00 +0.145 HD ENDBRANCH 43 45 ENDBRANCH 32 36 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7