REMARK Name = BDB053516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.414 -0.189 -0.599 0.00 0.00 +0.094 A ATOM 2 N LIG 1 0.750 0.860 -1.114 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -0.521 0.675 -0.718 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -1.241 1.335 -0.998 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 -0.714 -0.451 0.032 0.00 0.00 +0.120 A ATOM 6 C LIG 1 0.525 -1.035 0.127 0.00 0.00 +0.073 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.016 0.592 -1.392 0.00 0.00 +0.049 A ATOM 8 C LIG 1 3.645 0.743 -1.182 0.00 0.00 +0.034 A ATOM 9 C LIG 1 2.856 -0.355 -0.807 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.474 -1.604 -0.641 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.850 -1.750 -0.843 0.00 0.00 +0.002 A ATOM 12 C LIG 1 5.621 -0.651 -1.216 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 N LIG 1 5.803 1.728 -1.733 0.00 0.00 -0.216 N ATOM 14 H LIG 1 5.379 2.406 -2.367 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 6.617 2.532 -0.486 0.00 0.00 +0.072 S ATOM 16 O LIG 1 5.856 2.428 0.740 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 6.995 3.823 -1.023 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 9.693 -0.837 2.144 0.00 0.00 +0.044 C ATOM 19 C LIG 1 9.469 0.019 0.932 0.00 0.00 -0.049 A ATOM 20 C LIG 1 8.293 0.767 0.803 0.00 0.00 +0.032 A ATOM 21 C LIG 1 8.108 1.583 -0.319 0.00 0.00 +0.109 A ATOM 22 C LIG 1 9.097 1.686 -1.301 0.00 0.00 +0.029 A ATOM 23 C LIG 1 10.274 0.954 -1.165 0.00 0.00 +0.002 A ATOM 24 C LIG 1 10.460 0.127 -0.053 0.00 0.00 +0.003 A ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 5 25 ATOM 25 N LIG 1 -1.919 -0.810 0.537 0.00 0.00 -0.285 N ATOM 26 H LIG 1 -2.017 -1.745 0.919 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.166 -0.218 0.214 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -3.235 0.765 -0.701 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -4.442 1.315 -0.913 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -4.542 2.382 -1.958 0.00 0.00 +0.088 C ATOM 31 N LIG 1 -5.573 0.955 -0.287 0.00 0.00 -0.218 NA ATOM 32 C LIG 1 -5.497 -0.017 0.634 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -4.285 -0.622 0.921 0.00 0.00 +0.087 A BRANCH 32 34 ATOM 34 N LIG 1 -6.653 -0.417 1.334 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -6.955 -1.859 1.141 0.00 0.00 +0.122 C ATOM 36 C LIG 1 -8.459 -2.155 1.341 0.00 0.00 +0.103 C ATOM 37 N LIG 1 -9.325 -1.434 0.381 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 -10.702 -1.392 0.864 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -8.800 -0.077 0.094 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -7.825 0.471 1.159 0.00 0.00 +0.122 C ENDBRANCH 32 34 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 7