REMARK Name = BDB021622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 2.712 3.248 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.279 1.821 2.014 0.00 0.00 +0.188 C ATOM 3 O LIG 1 0.555 0.718 2.404 0.00 0.00 -0.487 OA ATOM 4 C LIG 1 0.538 -0.337 1.535 0.00 0.00 +0.137 A ATOM 5 C LIG 1 -0.564 -1.190 1.418 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -0.473 -2.323 0.606 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.709 -2.583 -0.092 0.00 0.00 +0.046 A ATOM 8 C LIG 1 1.815 -1.735 0.028 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -1.830 -0.947 2.152 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -2.431 -1.904 2.631 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.306 0.362 2.217 0.00 0.00 -0.291 N ATOM 12 C LIG 1 1.728 -0.616 0.856 0.00 0.00 +0.092 A ATOM 13 C LIG 1 -1.667 1.441 1.466 0.00 0.00 +0.152 C ENDROOT BRANCH 8 14 ATOM 14 O LIG 1 2.902 -2.124 -0.701 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.101 -1.342 -0.646 0.00 0.00 +0.176 C ATOM 16 C LIG 1 4.926 -1.704 0.598 0.00 0.00 +0.060 C ATOM 17 C LIG 1 6.436 -1.661 0.349 0.00 0.00 +0.088 C ATOM 18 N LIG 1 6.764 -0.586 -0.590 0.00 0.00 -0.299 NA ATOM 19 C LIG 1 6.215 -0.858 -1.929 0.00 0.00 +0.088 C ATOM 20 C LIG 1 4.907 -1.655 -1.904 0.00 0.00 +0.060 C BRANCH 18 21 ATOM 21 C LIG 1 8.216 -0.312 -0.612 0.00 0.00 +0.118 C BRANCH 21 22 ATOM 22 C LIG 1 8.681 0.951 -1.405 0.00 0.00 +0.073 C ATOM 23 C LIG 1 10.181 1.174 -1.169 0.00 0.00 +0.042 C ATOM 24 C LIG 1 7.907 2.205 -0.994 0.00 0.00 +0.042 C BRANCH 22 25 ATOM 25 O LIG 1 8.507 0.768 -2.816 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 8.980 -0.042 -3.070 0.00 0.00 +0.210 HD ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 8 14 BRANCH 11 27 ATOM 27 C LIG 1 -3.542 0.642 2.946 0.00 0.00 +0.140 C BRANCH 27 28 ATOM 28 C LIG 1 -4.788 0.799 2.046 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 O LIG 1 -5.810 1.460 2.810 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -5.500 2.361 3.003 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -5.306 -0.570 1.534 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 N LIG 1 -6.386 -0.584 0.524 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 -5.971 -0.029 -0.770 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -7.079 -0.022 -1.804 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -8.429 -0.111 -1.416 0.00 0.00 -0.042 A ATOM 36 C LIG 1 -9.438 -0.070 -2.387 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -9.112 0.084 -3.734 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.778 0.191 -4.121 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.781 -0.318 0.037 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -6.766 0.142 -3.162 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.627 0.050 0.980 0.00 0.00 +0.089 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 11 27 TORSDOF 10