REMARK Name = BDB011957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.424 -0.625 -0.794 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.138 -1.419 -0.764 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.216 -2.630 -0.495 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.086 -0.791 -1.016 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.336 0.580 -1.482 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.387 1.526 -1.973 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.853 2.782 -2.455 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.186 3.170 -2.404 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.107 2.293 -1.883 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.019 1.311 -2.133 0.00 0.00 -0.262 N ATOM 11 C LIG 1 1.996 2.328 -2.134 0.00 0.00 +0.269 C ATOM 12 O LIG 1 2.986 2.279 -2.868 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -2.687 1.034 -1.445 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.533 -0.035 -2.182 0.00 0.00 +0.146 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 1.887 3.466 -1.154 0.00 0.00 +0.126 A ATOM 16 N LIG 1 1.059 3.315 -0.084 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 1.003 4.342 0.791 0.00 0.00 +0.111 A ATOM 18 C LIG 1 1.734 5.511 0.659 0.00 0.00 +0.020 A ATOM 19 C LIG 1 2.583 5.640 -0.434 0.00 0.00 +0.004 A ATOM 20 C LIG 1 2.667 4.601 -1.356 0.00 0.00 +0.033 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 3.749 -1.080 -0.055 0.00 0.00 +0.230 C ATOM 22 N LIG 1 2.527 -1.539 -0.483 0.00 0.00 -0.301 N ATOM 23 H LIG 1 2.273 -2.515 -0.358 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 4.018 0.118 0.023 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 4.737 -2.190 0.371 0.00 0.00 +0.137 C ATOM 26 C LIG 1 4.625 -2.351 1.887 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 7.134 -2.718 0.320 0.00 0.00 +0.101 C ATOM 28 N LIG 1 6.079 -1.823 -0.114 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 6.276 -0.861 0.176 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.244 -1.677 -0.769 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -3.004 -1.532 0.555 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.338 -2.068 0.642 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -5.065 -1.924 1.854 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -6.377 -2.416 1.968 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -6.986 -3.065 0.901 0.00 0.00 +0.018 A ATOM 36 C LIG 1 -6.300 -3.240 -0.290 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 -8.749 -3.721 1.077 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 -4.474 -1.302 2.955 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.171 -0.823 2.885 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -4.995 -2.751 -0.413 0.00 0.00 +0.010 A ATOM 41 C LIG 1 -2.442 -0.922 1.698 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 -1.140 -0.497 1.670 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -0.956 0.836 2.147 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7