REMARK Name = BDB048876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.046 -1.912 0.544 0.00 0.00 +0.161 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.979 -0.556 -0.218 0.00 0.00 -0.301 N ATOM 3 H LIG 1 -1.812 -0.032 0.646 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.058 -1.517 -0.557 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.946 -1.946 -1.706 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.787 0.127 -1.234 0.00 0.00 +0.186 C BRANCH 6 7 ATOM 7 C LIG 1 -3.332 1.442 -0.670 0.00 0.00 +0.328 C ATOM 8 O LIG 1 -3.306 1.762 0.512 0.00 0.00 -0.249 OA BRANCH 7 10 ATOM 9 C LIG 1 -4.306 3.496 -1.235 0.00 0.00 +0.280 C ATOM 10 O LIG 1 -3.819 2.227 -1.675 0.00 0.00 -0.467 OA ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -3.902 -0.736 -1.850 0.00 0.00 +0.069 C BRANCH 11 12 ATOM 12 C LIG 1 -4.884 -1.333 -0.868 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -5.936 -0.571 -0.340 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.833 -1.136 0.568 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.694 -2.468 0.953 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.659 -3.237 0.428 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.760 -2.674 -0.479 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 1.028 -0.912 0.512 0.00 0.00 -0.302 N ATOM 19 H LIG 1 1.689 -1.008 -0.252 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.865 0.374 0.998 0.00 0.00 +0.234 C ATOM 21 O LIG 1 -0.158 0.743 1.567 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 2.002 1.344 0.619 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N LIG 1 3.273 0.610 0.721 0.00 0.00 -0.302 N ATOM 24 H LIG 1 3.243 -0.270 1.226 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 4.478 1.278 0.728 0.00 0.00 +0.242 C ATOM 26 O LIG 1 4.587 2.487 0.535 0.00 0.00 -0.273 OA BRANCH 25 27 ATOM 27 C LIG 1 5.713 0.394 0.987 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 6.295 -0.179 -0.320 0.00 0.00 +0.020 C ATOM 29 C LIG 1 5.329 -1.138 -1.021 0.00 0.00 +0.010 C ATOM 30 C LIG 1 7.624 -0.900 -0.062 0.00 0.00 +0.010 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 6.698 1.198 1.642 0.00 0.00 -0.382 OA ATOM 32 H LIG 1 6.646 2.082 1.226 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 1.783 1.873 -0.812 0.00 0.00 +0.034 C BRANCH 33 34 ATOM 34 C LIG 1 0.496 2.700 -1.010 0.00 0.00 -0.015 C ATOM 35 C LIG 1 0.331 3.061 -2.489 0.00 0.00 +0.007 C ATOM 36 C LIG 1 0.486 3.973 -0.164 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 20 22 ENDBRANCH 1 18 BRANCH 1 37 ATOM 37 C LIG 1 -0.642 -2.212 1.938 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -1.593 -3.413 1.873 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.457 -2.508 2.966 0.00 0.00 +0.009 C ENDBRANCH 1 37 TORSDOF 15