REMARK Name = BDB027338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 -0.486 -0.797 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.402 -0.850 0.254 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.653 -2.093 0.839 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.619 -2.967 0.460 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.425 -2.612 -0.564 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -2.264 -1.389 -1.211 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.451 -3.607 -0.931 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -4.712 -3.249 -1.445 0.00 0.00 +0.135 A ATOM 9 F LIG 1 -5.038 -1.958 -1.610 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.675 -4.200 -1.784 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -5.388 -5.545 -1.608 0.00 0.00 +0.161 A ATOM 12 F LIG 1 -6.308 -6.462 -1.934 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.159 -5.936 -1.097 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -3.883 -7.236 -0.927 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.200 -4.984 -0.759 0.00 0.00 +0.054 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 0.621 -0.013 0.687 0.00 0.00 -0.327 N ATOM 17 C LIG 1 1.770 0.198 -0.224 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.144 0.018 0.499 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.203 0.954 1.734 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.843 1.274 2.362 0.00 0.00 +0.021 C ATOM 21 C LIG 1 0.812 0.181 2.127 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.271 -1.389 0.963 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 3.584 -1.951 0.162 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 2.336 -1.750 1.156 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.296 0.354 -0.499 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 5.710 0.248 0.092 0.00 0.00 +0.371 C ATOM 27 F LIG 1 6.584 0.750 -0.829 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.072 -1.047 0.264 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.172 -0.496 -1.665 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.057 -0.540 -2.076 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 2 16 BRANCH 1 31 ATOM 31 C LIG 1 -1.194 0.864 -1.477 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -0.711 5.172 0.685 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -1.274 3.907 0.446 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -2.329 3.234 1.029 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -2.390 2.088 0.383 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.407 1.979 -0.568 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -0.690 3.145 -0.553 0.00 0.00 +0.166 A ATOM 38 N LIG 1 0.352 3.487 -1.331 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 0.806 4.715 -1.009 0.00 0.00 +0.225 A ATOM 40 N LIG 1 0.356 5.555 -0.052 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -1.188 6.045 1.654 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -1.749 5.593 2.367 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.493 6.717 1.948 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 9