REMARK Name = BDB000389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.520 0.440 -0.713 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.686 0.858 -1.522 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.487 1.754 -1.968 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.776 0.186 -2.292 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.668 -1.034 -0.244 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.853 -1.888 -1.380 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.815 -2.049 -1.481 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.722 -1.304 0.855 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.112 -0.652 0.721 0.00 0.00 +0.074 C ATOM 10 C LIG 1 3.959 -0.989 1.955 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 3.864 -1.108 -0.526 0.00 0.00 +0.216 C ATOM 12 N LIG 1 4.989 -0.361 -0.804 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.022 0.569 -0.403 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.507 -2.067 -1.205 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 5.754 -0.570 -2.019 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 6.622 -1.829 -1.979 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 7.641 -1.847 -0.837 0.00 0.00 +0.097 C BRANCH 17 18 ATOM 18 C LIG 1 8.737 -0.803 -0.989 0.00 0.00 +0.216 C ATOM 19 N LIG 1 9.609 -0.659 0.078 0.00 0.00 -0.297 N ATOM 20 C LIG 1 10.679 0.337 0.002 0.00 0.00 +0.136 C ATOM 21 C LIG 1 11.059 0.848 1.393 0.00 0.00 +0.179 C ATOM 22 O LIG 1 11.450 -0.181 2.313 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 10.954 -1.484 1.982 0.00 0.00 +0.179 C ATOM 24 C LIG 1 9.578 -1.455 1.310 0.00 0.00 +0.136 C ATOM 25 O LIG 1 8.851 -0.131 -2.014 0.00 0.00 -0.276 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.744 0.675 -1.577 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -2.126 0.332 -0.940 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.319 1.003 0.457 0.00 0.00 -0.014 C ATOM 29 C LIG 1 -3.490 0.428 1.258 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -2.425 2.529 0.405 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -3.210 0.675 -2.003 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 -6.957 0.495 -1.336 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -7.196 -0.887 -1.305 0.00 0.00 +0.162 A ATOM 34 C LIG 1 -6.116 -1.754 -1.493 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -4.827 -1.249 -1.712 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.593 0.130 -1.756 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -5.678 0.999 -1.593 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 -8.490 -1.284 -1.094 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -8.766 -2.675 -1.135 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 -7.949 1.430 -1.163 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 -8.456 1.409 0.180 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 -8.853 2.836 0.547 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 -9.187 2.977 2.024 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 -10.630 2.244 3.733 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -10.285 2.130 2.357 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 21