REMARK Name = BDB056704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.166 -1.994 -1.845 0.00 0.00 +0.181 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.831 -0.882 -1.468 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.554 -1.071 -0.301 0.00 0.00 -0.268 N ATOM 4 C LIG 1 -2.382 -0.105 0.301 0.00 0.00 +0.062 A ATOM 5 C LIG 1 -3.024 -0.627 1.408 0.00 0.00 +0.092 A ATOM 6 N LIG 1 -3.876 0.074 2.174 0.00 0.00 -0.152 NA ATOM 7 N LIG 1 -4.102 1.373 1.842 0.00 0.00 -0.154 NA ATOM 8 C LIG 1 -3.477 1.931 0.765 0.00 0.00 +0.070 A ATOM 9 C LIG 1 -2.687 -2.081 1.621 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -2.126 -2.330 3.022 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -3.914 -2.960 1.363 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -2.602 1.210 -0.041 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -1.604 -2.291 0.530 0.00 0.00 +0.126 C ATOM 14 O LIG 1 -0.967 0.103 -2.197 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -3.802 3.370 0.456 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -4.835 3.521 -0.634 0.00 0.00 -0.006 A ATOM 17 C LIG 1 -4.453 3.878 -1.932 0.00 0.00 +0.130 A ATOM 18 F LIG 1 -3.163 4.111 -2.206 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -5.385 3.998 -2.955 0.00 0.00 +0.077 A ATOM 20 C LIG 1 -6.722 3.754 -2.676 0.00 0.00 +0.126 A ATOM 21 F LIG 1 -7.631 3.864 -3.654 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.135 3.393 -1.397 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -6.193 3.274 -0.374 0.00 0.00 +0.009 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 1 2 BRANCH 1 30 ATOM 24 C LIG 1 3.417 -4.454 -3.687 0.00 0.00 +0.025 C ATOM 25 C LIG 1 2.687 -3.637 -2.621 0.00 0.00 +0.065 C ATOM 26 N LIG 1 3.607 -3.390 -1.494 0.00 0.00 -0.311 NA ATOM 27 H LIG 1 4.442 -2.932 -1.865 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 2.986 -2.487 -0.509 0.00 0.00 +0.101 C ATOM 29 C LIG 1 2.430 -1.161 -1.118 0.00 0.00 +0.088 C ATOM 30 N LIG 1 1.482 -1.435 -2.244 0.00 0.00 -0.287 NA ATOM 31 C LIG 1 2.144 -2.317 -3.228 0.00 0.00 +0.103 C BRANCH 29 32 ATOM 32 C LIG 1 1.869 -0.221 -0.015 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 N LIG 1 2.841 0.617 0.684 0.00 0.00 -0.292 N ATOM 34 C LIG 1 2.490 1.859 1.205 0.00 0.00 +0.247 C ATOM 35 O LIG 1 1.450 2.473 1.076 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 3.630 2.322 2.004 0.00 0.00 +0.042 A ATOM 37 C LIG 1 4.588 1.311 2.018 0.00 0.00 -0.017 A ATOM 38 C LIG 1 5.777 1.486 2.708 0.00 0.00 +0.024 A ATOM 39 C LIG 1 5.984 2.703 3.379 0.00 0.00 +0.052 A ATOM 40 C LIG 1 5.000 3.715 3.354 0.00 0.00 +0.019 A ATOM 41 C LIG 1 3.802 3.527 2.659 0.00 0.00 +0.014 A ATOM 42 C LIG 1 4.099 0.139 1.235 0.00 0.00 +0.144 C BRANCH 39 43 ATOM 43 C LIG 1 7.211 2.921 4.091 0.00 0.00 +0.099 C ATOM 44 N LIG 1 8.209 3.091 4.658 0.00 0.00 -0.191 NA ENDBRANCH 39 43 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 30 TORSDOF 7