REMARK Name = BDB027351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.279 -0.146 -1.180 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.702 -1.017 -0.681 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.273 -2.305 -0.342 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.999 -2.760 -0.437 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.933 -1.893 -0.885 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.606 -0.602 -1.288 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.304 -2.426 -0.947 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.401 -1.844 -0.259 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -5.687 -2.405 -0.406 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -5.879 -3.538 -1.189 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -7.110 -4.053 -1.307 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -4.807 -4.128 -1.837 0.00 0.00 +0.159 A ATOM 13 F LIG 1 -4.991 -5.222 -2.588 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -3.534 -3.584 -1.721 0.00 0.00 +0.051 A BRANCH 8 15 ATOM 15 C LIG 1 -4.252 -0.621 0.618 0.00 0.00 +0.372 C ATOM 16 F LIG 1 -4.251 0.527 -0.112 0.00 0.00 -0.204 F ATOM 17 F LIG 1 -3.110 -0.608 1.356 0.00 0.00 -0.204 F ENDBRANCH 8 15 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 2.043 -0.599 -0.583 0.00 0.00 -0.327 N ATOM 19 C LIG 1 2.662 -0.844 0.747 0.00 0.00 +0.129 C ATOM 20 C LIG 1 4.116 -0.284 0.748 0.00 0.00 +0.064 C ATOM 21 C LIG 1 4.950 -1.029 -0.336 0.00 0.00 +0.028 C ATOM 22 C LIG 1 4.098 -1.767 -1.373 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.840 -1.002 -1.764 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 4.115 1.165 0.358 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 3.614 1.692 1.084 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 3.499 1.247 -0.458 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 4.827 -0.417 2.130 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 4.001 0.058 3.329 0.00 0.00 +0.371 C ATOM 29 F LIG 1 3.026 -0.848 3.598 0.00 0.00 -0.206 F ATOM 30 F LIG 1 3.374 1.229 3.041 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 6.077 0.303 2.071 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 5.903 1.050 1.456 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 0.031 1.281 -1.559 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -2.770 4.572 0.623 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -1.680 3.697 0.483 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.610 3.400 1.305 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.078 2.493 0.643 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.485 2.209 -0.573 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -1.607 2.980 -0.701 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -2.458 3.033 -1.739 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -3.457 3.906 -1.492 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -3.653 4.674 -0.397 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -2.975 5.358 1.750 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -2.134 5.489 2.303 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -3.540 6.171 1.549 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 10