REMARK Name = BDB058500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.787 -0.041 1.392 0.00 0.00 +0.075 A ATOM 2 S LIG 1 -2.832 1.671 1.379 0.00 0.00 -0.083 S ATOM 3 C LIG 1 -1.181 1.807 0.925 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.592 0.558 0.795 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -1.525 -0.499 1.063 0.00 0.00 +0.029 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.623 3.150 0.711 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -0.620 4.103 1.738 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -0.071 5.374 1.530 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.491 5.718 0.294 0.00 0.00 -0.015 A ATOM 10 C LIG 1 0.485 4.766 -0.733 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -0.066 3.496 -0.526 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 1.057 7.042 0.094 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.116 7.323 -0.746 0.00 0.00 +0.203 A ATOM 14 O LIG 1 2.426 8.646 -0.711 0.00 0.00 -0.470 OA ATOM 15 C LIG 1 1.565 9.227 0.161 0.00 0.00 +0.195 A ATOM 16 C LIG 1 0.709 8.289 0.688 0.00 0.00 +0.049 A ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 0.809 0.367 0.432 0.00 0.00 -0.017 A ATOM 18 C LIG 1 1.833 0.892 1.228 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.171 0.698 0.876 0.00 0.00 +0.005 A ATOM 20 C LIG 1 3.507 -0.035 -0.271 0.00 0.00 -0.033 A ATOM 21 C LIG 1 2.476 -0.558 -1.065 0.00 0.00 +0.005 A ATOM 22 C LIG 1 1.138 -0.364 -0.714 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 4.958 -0.223 -0.666 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 N LIG 1 5.314 -1.625 -0.934 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 6.564 -1.701 -1.703 0.00 0.00 +0.085 C ATOM 26 C LIG 1 7.134 -3.117 -1.721 0.00 0.00 +0.015 C ATOM 27 C LIG 1 7.489 -3.595 -0.314 0.00 0.00 +0.002 C ATOM 28 C LIG 1 6.705 -2.853 0.765 0.00 0.00 +0.015 C ATOM 29 C LIG 1 5.311 -2.461 0.278 0.00 0.00 +0.085 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 31 ATOM 30 O LIG 1 -5.006 -0.259 2.219 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.000 -0.775 1.734 0.00 0.00 +0.251 C ATOM 32 N LIG 1 -3.961 -2.131 1.457 0.00 0.00 -0.311 N ATOM 33 H LIG 1 -3.185 -2.506 0.933 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 -5.113 -2.987 1.663 0.00 0.00 +0.108 C BRANCH 34 35 ATOM 35 C LIG 1 -6.142 -2.875 0.530 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -5.567 -3.347 -0.815 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -6.638 -3.356 -1.904 0.00 0.00 +0.081 C ATOM 38 N LIG 1 -7.782 -4.180 -1.516 0.00 0.00 -0.316 NA ATOM 39 H LIG 1 -8.476 -4.162 -2.264 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -8.396 -3.688 -0.283 0.00 0.00 +0.081 C ATOM 41 C LIG 1 -7.396 -3.693 0.871 0.00 0.00 +0.020 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 1 31 TORSDOF 8