REMARK Name = BDB052472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.867 -1.651 0.362 0.00 0.00 +0.141 A ATOM 2 N LIG 1 -1.545 -1.576 0.735 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -0.916 -0.806 0.567 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.203 -2.723 1.401 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -2.368 -3.468 1.396 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -2.464 -4.692 1.954 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -1.313 -5.124 2.519 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -0.101 -4.427 2.564 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 1.349 -5.284 3.441 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -0.005 -3.149 1.984 0.00 0.00 +0.073 A ATOM 11 N LIG 1 -3.381 -2.803 0.765 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.075 1.435 -1.750 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -5.697 0.318 -1.170 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -4.971 -0.678 -0.497 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -3.585 -0.594 -0.357 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -2.945 0.514 -0.916 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -3.680 1.505 -1.591 0.00 0.00 +0.024 A BRANCH 12 19 ATOM 18 C LIG 1 -7.224 2.256 -2.643 0.00 0.00 +0.129 C ATOM 19 N LIG 1 -5.794 2.442 -2.407 0.00 0.00 -0.336 N ATOM 20 C LIG 1 -5.094 3.256 -3.401 0.00 0.00 +0.129 C ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 21 ATOM 21 N LIG 1 1.091 -2.303 1.925 0.00 0.00 -0.325 N ATOM 22 C LIG 1 1.459 -1.652 3.199 0.00 0.00 +0.120 C ATOM 23 C LIG 1 2.878 -1.025 3.118 0.00 0.00 +0.104 C ATOM 24 N LIG 1 3.260 -0.469 1.795 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 3.136 -1.547 0.764 0.00 0.00 +0.104 C ATOM 26 C LIG 1 2.234 -2.761 1.123 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 2.359 0.671 1.459 0.00 0.00 +0.180 C BRANCH 27 28 ATOM 28 C LIG 1 2.928 1.516 0.309 0.00 0.00 +0.231 C ATOM 29 N LIG 1 4.309 1.470 0.259 0.00 0.00 -0.283 N ATOM 30 H LIG 1 4.715 0.815 0.924 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 2.186 2.166 -0.422 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 5.171 2.133 -0.631 0.00 0.00 +0.052 A ATOM 33 C LIG 1 6.541 1.886 -0.543 0.00 0.00 +0.134 A ATOM 34 N LIG 1 7.481 2.456 -1.336 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 7.033 3.322 -2.268 0.00 0.00 +0.111 A ATOM 36 C LIG 1 5.695 3.640 -2.438 0.00 0.00 +0.021 A ATOM 37 C LIG 1 4.753 3.034 -1.605 0.00 0.00 +0.026 A ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 10 21 TORSDOF 6