REMARK Name = BDB050649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.210 -0.476 0.846 0.00 0.00 +0.263 C ATOM 2 N LIG 1 0.617 0.285 -0.004 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -0.044 -0.456 2.067 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.921 0.710 0.560 0.00 0.00 +0.091 C ATOM 5 C LIG 1 3.036 -0.281 0.163 0.00 0.00 +0.037 C ATOM 6 C LIG 1 4.408 0.395 0.260 0.00 0.00 +0.091 C ATOM 7 C LIG 1 4.470 1.585 -0.718 0.00 0.00 +0.093 C ATOM 8 N LIG 1 3.213 2.328 -0.874 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 3.404 3.312 -1.060 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.320 2.183 0.275 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 5.531 -0.588 -0.067 0.00 0.00 +0.220 C ATOM 12 N LIG 1 6.786 -0.342 0.469 0.00 0.00 -0.297 N ATOM 13 C LIG 1 7.101 0.678 1.476 0.00 0.00 +0.136 C ATOM 14 C LIG 1 8.612 0.902 1.591 0.00 0.00 +0.179 C ATOM 15 O LIG 1 9.338 -0.285 1.931 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 8.755 -1.494 1.423 0.00 0.00 +0.179 C ATOM 17 C LIG 1 7.875 -1.285 0.186 0.00 0.00 +0.136 C ATOM 18 O LIG 1 5.330 -1.542 -0.821 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 19 N LIG 1 -2.599 -1.278 0.720 0.00 0.00 -0.336 N ATOM 20 C LIG 1 -3.341 -2.199 -0.004 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -2.481 -2.788 -0.913 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -1.197 -2.246 -0.715 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -1.280 -1.278 0.273 0.00 0.00 +0.105 A BRANCH 20 24 ATOM 24 C LIG 1 -4.758 -2.501 0.188 0.00 0.00 -0.002 A ATOM 25 C LIG 1 -5.208 -3.113 1.364 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -6.560 -3.422 1.528 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.468 -3.136 0.510 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.026 -2.548 -0.673 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.675 -2.233 -0.835 0.00 0.00 +0.010 A ENDBRANCH 20 24 BRANCH 19 30 ATOM 30 C LIG 1 -3.098 -0.442 1.807 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -3.123 1.060 1.506 0.00 0.00 +0.024 C BRANCH 31 32 ATOM 32 C LIG 1 -4.158 1.493 0.466 0.00 0.00 +0.030 C BRANCH 32 33 ATOM 33 C LIG 1 -5.597 1.397 0.972 0.00 0.00 +0.159 C BRANCH 33 35 ATOM 34 C LIG 1 -6.884 1.353 -1.026 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -6.482 2.110 0.107 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 19 30 ENDBRANCH 1 23 BRANCH 2 36 ATOM 36 C LIG 1 0.425 0.411 -1.461 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 -0.868 1.132 -1.896 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.036 1.016 -3.413 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.874 2.605 -1.489 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11