REMARK Name = BDB000385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.415 0.643 -0.697 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.850 1.127 0.577 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.617 1.209 1.250 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.517 2.084 0.455 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.770 1.376 -0.959 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 3.592 1.230 0.210 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 3.619 0.272 0.406 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.533 0.837 -2.179 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.873 1.523 -2.517 0.00 0.00 +0.074 C ATOM 10 C LIG 1 4.845 3.048 -2.435 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 6.059 0.926 -1.761 0.00 0.00 +0.216 C ATOM 12 N LIG 1 6.197 1.318 -0.451 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.378 1.728 -0.004 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 6.826 0.138 -2.308 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 7.262 0.805 0.390 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 6.839 -0.443 1.160 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 6.039 -0.094 2.415 0.00 0.00 +0.097 C BRANCH 17 18 ATOM 18 C LIG 1 5.444 -1.319 3.072 0.00 0.00 +0.211 C ATOM 19 O LIG 1 5.513 -2.458 2.626 0.00 0.00 -0.276 OA ATOM 20 N LIG 1 4.766 -1.058 4.228 0.00 0.00 -0.329 N ATOM 21 H LIG 1 4.874 -0.189 4.731 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 4.420 -1.861 4.738 0.00 0.00 +0.145 HD 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 23 ATOM 23 C LIG 1 0.404 0.826 -1.849 0.00 0.00 +0.025 C BRANCH 23 24 ATOM 24 C LIG 1 -1.032 0.270 -1.599 0.00 0.00 -0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.983 0.781 -2.733 0.00 0.00 -0.014 C ATOM 26 C LIG 1 -1.784 0.091 -4.084 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.464 0.739 -2.341 0.00 0.00 +0.007 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -0.988 -1.270 -1.416 0.00 0.00 +0.039 C BRANCH 28 33 ATOM 29 C LIG 1 -3.861 -2.107 0.961 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -4.558 -3.083 0.222 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -4.081 -3.468 -1.034 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -2.928 -2.883 -1.563 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -2.237 -1.901 -0.848 0.00 0.00 -0.043 A ATOM 34 C LIG 1 -2.702 -1.535 0.425 0.00 0.00 +0.053 A BRANCH 30 35 ATOM 35 O LIG 1 -5.686 -3.596 0.816 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -6.464 -4.513 0.061 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 29 37 ATOM 37 O LIG 1 -4.392 -1.792 2.186 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.878 -0.682 2.914 0.00 0.00 +0.231 C BRANCH 38 39 ATOM 39 C LIG 1 -4.386 0.657 2.385 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 -5.909 0.695 2.275 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 -6.534 2.890 2.942 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -6.348 1.991 1.858 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 21