REMARK Name = BDB052886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.556 -3.616 0.980 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.487 -3.457 2.118 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -2.029 -4.821 2.595 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -2.638 -5.587 1.519 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -2.957 -6.493 1.857 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.685 -5.787 0.422 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.902 -4.539 -0.026 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.515 -4.478 -1.197 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.777 -0.931 0.576 0.00 0.00 +0.121 A ATOM 10 C LIG 1 1.757 -0.664 1.483 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.665 -1.534 1.615 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.545 -2.689 0.826 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.585 -2.935 -0.085 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.683 -2.067 -0.217 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.778 -0.003 0.550 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 5.029 -0.371 -0.038 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.108 0.158 -1.469 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.430 -0.204 -2.140 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 7.567 0.187 -1.374 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.845 1.589 -1.449 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 9.539 3.301 -0.680 0.00 0.00 +0.125 A ATOM 22 C LIG 1 9.119 1.954 -0.713 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.893 0.981 -0.056 0.00 0.00 +0.009 A ATOM 24 C LIG 1 11.062 1.335 0.618 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.472 2.666 0.645 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.713 3.647 -0.000 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 9.098 5.566 -1.296 0.00 0.00 +0.277 C ATOM 28 O LIG 1 8.733 4.190 -1.345 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -2.605 -2.425 1.810 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.628 -2.954 0.969 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.691 -2.140 0.661 0.00 0.00 +0.118 C ATOM 32 C LIG 1 -5.854 -2.891 0.245 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -6.994 -2.300 -0.142 0.00 0.00 -0.018 C ATOM 34 C LIG 1 -7.158 -0.798 -0.224 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -7.386 -0.394 -1.696 0.00 0.00 +0.011 C ATOM 36 C LIG 1 -6.059 -0.120 -2.388 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -5.290 1.009 -1.691 0.00 0.00 +0.085 C ATOM 38 N LIG 1 -5.724 1.258 -0.308 0.00 0.00 -0.294 NA ATOM 39 C LIG 1 -5.983 0.014 0.448 0.00 0.00 +0.090 C ATOM 40 C LIG 1 -4.743 -0.801 0.759 0.00 0.00 +0.038 C BRANCH 38 41 ATOM 41 C LIG 1 -4.859 2.268 0.335 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 C LIG 1 -5.398 2.819 1.670 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 N LIG 1 -6.755 3.321 1.540 0.00 0.00 -0.314 N ATOM 44 H LIG 1 -7.452 2.627 1.317 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -6.984 4.592 1.062 0.00 0.00 +0.210 C ATOM 46 O LIG 1 -6.102 5.418 0.847 0.00 0.00 -0.276 OA ATOM 47 C LIG 1 -8.436 4.883 0.797 0.00 0.00 +0.109 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15