REMARK Name = BDB044942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.747 -2.757 1.528 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -2.720 -2.229 2.326 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -2.851 -0.929 2.848 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.967 -0.137 2.566 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.994 -0.688 1.794 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.883 -1.983 1.272 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.538 -4.015 1.029 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.670 -4.702 0.490 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -3.212 -6.264 -0.874 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -4.274 -6.152 0.212 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -1.451 -2.994 2.614 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -0.386 -2.563 1.734 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -0.379 -2.950 0.800 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 0.530 -1.605 2.102 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.582 -1.083 3.210 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 1.508 -1.213 1.059 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.830 -0.979 1.436 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.780 -0.608 0.477 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.429 -0.437 -0.870 0.00 0.00 +0.030 A ATOM 20 C LIG 1 2.086 -0.661 -1.222 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.130 -1.046 -0.274 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 4.357 -0.068 -1.855 0.00 0.00 -0.330 N ATOM 23 C LIG 1 5.728 -0.573 -1.705 0.00 0.00 +0.105 C ATOM 24 C LIG 1 6.583 -0.493 -2.974 0.00 0.00 +0.019 C ATOM 25 C LIG 1 7.618 0.644 -2.992 0.00 0.00 +0.002 C ATOM 26 C LIG 1 7.131 1.976 -3.566 0.00 0.00 +0.000 C ATOM 27 C LIG 1 6.793 3.063 -2.545 0.00 0.00 +0.000 C ATOM 28 C LIG 1 5.858 2.722 -1.388 0.00 0.00 +0.002 C ATOM 29 C LIG 1 4.398 2.451 -1.745 0.00 0.00 +0.019 C ATOM 30 C LIG 1 4.076 1.194 -2.552 0.00 0.00 +0.105 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 31 ATOM 31 C LIG 1 -4.074 1.278 3.088 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 -2.865 2.176 2.751 0.00 0.00 +0.106 C BRANCH 32 33 ATOM 33 C LIG 1 -3.007 3.507 3.465 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -4.066 4.021 3.790 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.819 4.109 3.716 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -1.034 3.592 3.450 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 -2.593 2.388 1.248 0.00 0.00 +0.050 C BRANCH 37 38 ATOM 38 C LIG 1 -3.760 2.837 0.399 0.00 0.00 -0.047 A ATOM 39 C LIG 1 -4.234 4.154 0.457 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -5.318 4.555 -0.326 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.940 3.645 -1.179 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.471 2.336 -1.258 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.384 1.937 -0.479 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 13