REMARK Name = BDB047206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.159 -1.290 0.655 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.876 -0.447 1.061 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.527 -0.777 2.541 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.733 -1.091 3.432 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.043 -0.527 2.905 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.329 -0.887 1.515 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.655 -0.709 1.115 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.559 -0.382 1.880 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.372 -0.792 0.170 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.613 -0.204 0.414 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.880 0.912 1.327 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.961 1.829 0.777 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.292 1.083 0.621 0.00 0.00 +0.178 C ATOM 14 C LIG 1 4.087 -0.389 0.234 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.736 -0.626 -0.431 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.253 -1.594 -0.764 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.035 1.781 -0.389 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.407 1.670 -0.285 0.00 0.00 +0.215 A ATOM 19 N LIG 1 6.949 0.834 0.627 0.00 0.00 -0.218 NA ATOM 20 C LIG 1 8.300 0.757 0.670 0.00 0.00 +0.042 A ATOM 21 C LIG 1 8.902 -0.169 1.686 0.00 0.00 +0.066 C ATOM 22 C LIG 1 9.123 1.490 -0.181 0.00 0.00 +0.023 A ATOM 23 C LIG 1 8.536 2.341 -1.113 0.00 0.00 +0.007 A ATOM 24 C LIG 1 7.151 2.433 -1.169 0.00 0.00 +0.067 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -5.058 -0.914 -0.279 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.956 -1.923 -0.642 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -6.360 -1.994 -1.984 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -5.871 -1.059 -2.884 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -5.040 -0.055 -2.538 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -4.675 0.012 -1.236 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -6.513 -2.884 0.371 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -5.611 -3.294 1.303 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.960 -4.037 -0.214 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.583 -2.389 1.046 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -1.956 -2.835 0.756 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -2.117 -3.463 -1.731 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.653 -3.671 -0.324 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -1.214 0.955 1.059 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.403 1.698 -0.066 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -1.762 3.025 0.197 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -1.998 3.930 -0.842 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -1.886 3.518 -2.175 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -1.520 2.191 -2.436 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -1.282 1.289 -1.390 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -2.117 4.491 -3.305 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -0.975 5.137 -3.670 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.588 3.899 -4.437 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.014 5.468 -2.994 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10