REMARK Name = BDB023888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.387 -0.664 -1.699 0.00 0.00 -0.296 N ATOM 2 C LIG 1 1.638 -0.585 -1.077 0.00 0.00 +0.056 A ATOM 3 C LIG 1 2.612 -0.575 -2.074 0.00 0.00 +0.001 A ATOM 4 C LIG 1 3.968 -0.441 -1.716 0.00 0.00 +0.019 A ATOM 5 C LIG 1 4.342 -0.374 -0.362 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.366 -0.487 0.642 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.951 -0.759 -3.309 0.00 0.00 +0.031 A ATOM 8 C LIG 1 2.006 -0.592 0.282 0.00 0.00 +0.036 A ATOM 9 C LIG 1 0.600 -0.887 -3.060 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.495 -1.123 -4.043 0.00 0.00 +0.064 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -1.751 3.980 3.281 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -0.877 3.191 2.340 0.00 0.00 +0.213 C ATOM 13 N LIG 1 -1.494 2.230 1.545 0.00 0.00 -0.297 N ATOM 14 C LIG 1 -0.612 1.547 0.576 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -1.292 0.373 -0.046 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -0.888 -0.536 -1.052 0.00 0.00 +0.165 A ATOM 17 N LIG 1 -1.897 -1.316 -1.461 0.00 0.00 -0.152 NA ATOM 18 N LIG 1 -2.927 -0.990 -0.655 0.00 0.00 -0.263 N ATOM 19 C LIG 1 -2.620 0.051 0.173 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -3.502 0.781 1.116 0.00 0.00 +0.074 C ATOM 21 C LIG 1 -2.949 2.208 1.293 0.00 0.00 +0.114 C ATOM 22 O LIG 1 0.335 3.403 2.301 0.00 0.00 -0.276 OA BRANCH 18 23 ATOM 23 C LIG 1 -4.178 -1.724 -0.812 0.00 0.00 +0.112 C ATOM 24 C LIG 1 -5.254 -0.896 -1.528 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -6.653 -1.299 -1.080 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -6.709 -2.707 -0.887 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -5.947 -3.157 0.234 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -4.696 -2.324 0.495 0.00 0.00 +0.055 C ENDBRANCH 18 23 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 5.752 -0.236 -0.058 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.304 0.816 0.640 0.00 0.00 +0.116 A ATOM 31 N LIG 1 7.648 0.581 0.679 0.00 0.00 -0.274 N ATOM 32 C LIG 1 8.655 1.403 1.305 0.00 0.00 +0.172 C ATOM 33 N LIG 1 8.012 -0.550 0.045 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 6.858 -1.036 -0.419 0.00 0.00 +0.142 A ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 3.728 -0.506 2.109 0.00 0.00 +0.372 C ATOM 36 F LIG 1 2.730 -1.008 2.898 0.00 0.00 -0.204 F ATOM 37 F LIG 1 3.988 0.735 2.606 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 4