REMARK Name = BDB020269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.654 1.014 2.467 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.232 0.639 1.321 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.601 0.719 1.554 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -2.015 1.003 2.685 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.393 -0.180 0.276 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.351 -1.232 0.855 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.381 -0.641 1.704 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.639 -1.209 1.856 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.572 -0.637 2.415 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.144 0.708 2.211 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.875 2.979 3.885 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.585 2.523 2.781 0.00 0.00 +0.235 C ATOM 13 N LIG 1 0.367 3.322 1.677 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -0.067 2.880 0.877 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 0.214 4.751 1.813 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.381 5.354 0.457 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.987 5.738 -0.500 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.010 6.297 -1.786 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.332 6.205 -1.494 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.560 5.655 -0.201 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.656 0.489 0.428 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.448 -0.745 0.677 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.884 -0.608 1.597 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.721 -2.022 0.698 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.769 -2.736 -0.657 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -1.944 -4.027 -0.653 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -1.764 -4.636 0.739 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.995 -4.422 1.605 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -3.350 -2.940 1.771 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.262 0.811 -1.026 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -3.373 1.372 -1.946 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.661 0.546 -1.970 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.628 1.026 -3.055 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.517 2.521 -3.360 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.048 3.314 -2.147 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.672 2.855 -1.653 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 3.700 -2.492 1.329 0.00 0.00 -0.409 OA BRANCH 37 38 ATOM 38 C LIG 1 5.021 -2.930 1.153 0.00 0.00 +0.159 A ATOM 39 C LIG 1 5.734 -2.500 0.030 0.00 0.00 +0.117 A ATOM 40 C LIG 1 7.045 -3.002 -0.120 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.789 -2.587 -1.233 0.00 0.00 +0.015 A ATOM 42 C LIG 1 7.230 -1.710 -2.150 0.00 0.00 +0.067 A ATOM 43 C LIG 1 5.948 -1.288 -1.909 0.00 0.00 +0.213 A ATOM 44 C LIG 1 7.581 -3.896 0.826 0.00 0.00 +0.010 A ATOM 45 C LIG 1 6.827 -4.309 1.924 0.00 0.00 +0.004 A ATOM 46 N LIG 1 5.185 -1.653 -0.870 0.00 0.00 -0.209 NA ATOM 47 C LIG 1 5.535 -3.831 2.089 0.00 0.00 +0.048 A BRANCH 43 48 ATOM 48 O LIG 1 5.343 -0.422 -2.754 0.00 0.00 -0.492 OA ATOM 49 H LIG 1 4.496 -0.313 -2.289 0.00 0.00 +0.294 HD ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 11