REMARK Name = BDB042114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.136 -1.279 -1.536 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.001 -1.053 -0.757 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -0.991 -0.275 0.484 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -2.324 0.420 0.735 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.459 -0.622 0.800 0.00 0.00 +0.082 C ATOM 6 C LIG 1 -3.354 -1.673 -0.322 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -2.303 -1.320 -1.365 0.00 0.00 +0.110 C ATOM 8 O LIG 1 0.093 -1.635 -2.711 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.792 0.521 -0.482 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.360 -0.379 0.482 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.972 -0.825 1.432 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.978 -0.734 0.141 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.652 -0.102 -1.058 0.00 0.00 -0.017 A ATOM 14 C LIG 1 2.397 -0.270 -1.617 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.474 -1.076 -0.931 0.00 0.00 +0.037 A ATOM 16 C LIG 1 1.827 -1.734 0.267 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.098 -1.557 0.821 0.00 0.00 +0.014 A ATOM 18 C LIG 1 4.826 0.666 -1.563 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 11.287 0.825 -0.200 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 10.061 0.835 -0.264 0.00 0.00 +0.219 C ATOM 21 N LIG 1 9.382 -0.124 -0.974 0.00 0.00 -0.255 N ATOM 22 H LIG 1 9.949 -0.842 -1.403 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 8.036 -0.174 -1.254 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.596 -1.016 -2.036 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.179 0.946 -0.644 0.00 0.00 +0.163 C ATOM 26 C LIG 1 7.816 1.469 0.643 0.00 0.00 +0.041 C ATOM 27 C LIG 1 9.232 1.940 0.348 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 N LIG 1 -4.826 -0.025 0.893 0.00 0.00 -0.297 N BRANCH 28 29 ATOM 29 C LIG 1 -5.887 -0.785 1.457 0.00 0.00 +0.034 A ATOM 30 C LIG 1 -5.718 -2.059 2.026 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -6.791 -2.773 2.580 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -8.069 -2.228 2.584 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.273 -0.970 2.037 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.197 -0.263 1.486 0.00 0.00 +0.023 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.048 1.104 0.067 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -4.951 2.393 0.612 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.167 3.521 -0.182 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.490 3.371 -1.529 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.606 2.095 -2.080 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.391 0.968 -1.284 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 5 28 TORSDOF 5