REMARK Name = BDB049449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.589 -1.532 -1.571 0.00 0.00 -0.264 N ATOM 2 C LIG 1 2.370 -1.742 -0.838 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.110 -3.036 -0.336 0.00 0.00 -0.020 A ATOM 4 C LIG 1 0.996 -3.289 0.490 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.090 -2.278 0.804 0.00 0.00 +0.036 A ATOM 6 N LIG 1 -1.036 -2.579 1.619 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -0.732 -2.877 2.554 0.00 0.00 +0.154 HD ATOM 8 C LIG 1 -2.144 -1.732 1.700 0.00 0.00 +0.130 A ATOM 9 N LIG 1 -2.606 -1.338 2.967 0.00 0.00 -0.199 N ATOM 10 C LIG 1 -3.649 -0.416 3.090 0.00 0.00 +0.177 A ATOM 11 N LIG 1 -4.197 0.208 2.002 0.00 0.00 -0.212 NA ATOM 12 C LIG 1 -3.769 -0.137 0.810 0.00 0.00 +0.127 A ATOM 13 N LIG 1 -4.186 0.580 -0.307 0.00 0.00 -0.307 N ATOM 14 C LIG 1 -3.368 0.660 -1.526 0.00 0.00 +0.138 C ATOM 15 C LIG 1 -3.288 2.150 -1.860 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -4.692 2.599 -1.484 0.00 0.00 +0.058 C ATOM 17 O LIG 1 -3.013 2.444 -3.225 0.00 0.00 -0.371 OA ATOM 18 C LIG 1 -1.791 1.904 -3.732 0.00 0.00 +0.187 C ATOM 19 C LIG 1 -0.599 2.601 -3.147 0.00 0.00 -0.000 C ATOM 20 C LIG 1 0.493 2.058 -2.580 0.00 0.00 +0.011 C ATOM 21 C LIG 1 0.799 0.607 -2.335 0.00 0.00 +0.256 C ATOM 22 O LIG 1 1.476 0.527 -1.067 0.00 0.00 -0.486 OA ATOM 23 C LIG 1 -4.942 1.856 -0.161 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -3.881 -0.299 4.443 0.00 0.00 +0.116 A ATOM 25 C LIG 1 -2.938 -1.132 5.061 0.00 0.00 +0.156 A ATOM 26 N LIG 1 -2.150 -1.758 4.185 0.00 0.00 -0.170 NA ATOM 27 C LIG 1 -2.795 -1.263 0.623 0.00 0.00 +0.087 A ATOM 28 C LIG 1 0.336 -1.001 0.288 0.00 0.00 +0.070 A ATOM 29 C LIG 1 3.074 -4.153 -0.624 0.00 0.00 +0.046 C ATOM 30 C LIG 1 3.660 -3.957 -2.003 0.00 0.00 +0.101 C ATOM 31 C LIG 1 1.425 -0.745 -0.556 0.00 0.00 +0.144 A ATOM 32 C LIG 1 4.324 -2.607 -2.081 0.00 0.00 +0.220 C ATOM 33 O LIG 1 5.422 -2.493 -2.628 0.00 0.00 -0.275 OA ENDROOT BRANCH 24 34 ATOM 34 C LIG 1 -4.856 0.524 5.068 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -5.648 1.181 5.607 0.00 0.00 -0.191 NA ENDBRANCH 24 34 BRANCH 1 36 ATOM 36 C LIG 1 4.254 -0.224 -1.568 0.00 0.00 +0.149 C BRANCH 36 39 ATOM 37 C LIG 1 4.847 1.450 1.823 0.00 0.00 +0.120 A ATOM 38 C LIG 1 4.295 1.133 0.580 0.00 0.00 +0.050 A ATOM 39 C LIG 1 4.861 0.127 -0.224 0.00 0.00 -0.026 A ATOM 40 C LIG 1 6.000 -0.548 0.238 0.00 0.00 +0.005 A ATOM 41 C LIG 1 6.556 -0.234 1.476 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.978 0.761 2.265 0.00 0.00 +0.045 A BRANCH 37 44 ATOM 43 C LIG 1 3.225 3.126 2.289 0.00 0.00 +0.277 C ATOM 44 O LIG 1 4.383 2.401 2.690 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 23 45 ATOM 45 C LIG 1 -6.432 1.591 0.087 0.00 0.00 +0.178 C BRANCH 45 46 ATOM 46 O LIG 1 -6.954 0.694 -0.897 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -6.358 -0.079 -0.865 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 23 45 TORSDOF 6