REMARK Name = BDB059970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.495 0.484 -1.821 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 1.768 -0.261 -1.699 0.00 0.00 +0.100 C ATOM 3 C LIG 1 2.908 0.504 -0.981 0.00 0.00 +0.100 C ATOM 4 N LIG 1 3.156 1.823 -1.586 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.916 2.605 -1.692 0.00 0.00 +0.100 C ATOM 6 C LIG 1 0.792 1.814 -2.406 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.176 0.586 -0.506 0.00 0.00 +0.180 C BRANCH 7 20 ATOM 8 O LIG 1 -5.426 -2.512 2.050 0.00 0.00 -0.292 OA ATOM 9 C LIG 1 -5.588 -2.304 0.852 0.00 0.00 +0.170 C ATOM 10 C LIG 1 -6.936 -2.270 0.261 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -7.065 -2.019 -1.102 0.00 0.00 +0.132 A ATOM 12 C LIG 1 -8.328 -2.052 -1.692 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -9.459 -2.306 -0.911 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -9.329 -2.536 0.458 0.00 0.00 +0.001 A ATOM 15 O LIG 1 -6.013 -1.750 -1.932 0.00 0.00 -0.484 OA ATOM 16 C LIG 1 -4.820 -1.250 -1.288 0.00 0.00 +0.120 C ATOM 17 C LIG 1 -5.030 0.234 -0.876 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -3.902 1.165 -1.325 0.00 0.00 +0.111 C ATOM 19 N LIG 1 -2.603 0.530 -1.174 0.00 0.00 -0.300 N ATOM 20 C LIG 1 -1.556 1.258 -0.611 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -1.708 2.405 -0.178 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -2.404 -0.718 -1.907 0.00 0.00 +0.111 C ATOM 23 C LIG 1 -3.720 -1.341 -2.367 0.00 0.00 +0.067 C ATOM 24 C LIG 1 -8.065 -2.521 1.048 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -4.435 -2.145 -0.099 0.00 0.00 +0.127 C ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 C LIG 1 4.261 2.548 -0.935 0.00 0.00 +0.095 C BRANCH 26 27 ATOM 27 C LIG 1 3.998 3.083 0.484 0.00 0.00 +0.092 C BRANCH 27 28 ATOM 28 S LIG 1 5.511 3.730 1.263 0.00 0.00 -0.087 S BRANCH 28 29 ATOM 29 C LIG 1 6.228 2.262 1.853 0.00 0.00 +0.170 A ATOM 30 N LIG 1 7.231 2.503 2.740 0.00 0.00 -0.301 N ATOM 31 H LIG 1 7.432 3.457 3.004 0.00 0.00 +0.171 HD ATOM 32 C LIG 1 7.913 1.503 3.380 0.00 0.00 +0.260 A ATOM 33 O LIG 1 8.762 1.728 4.234 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 7.539 0.132 2.987 0.00 0.00 +0.065 A ATOM 35 C LIG 1 6.509 -0.014 2.052 0.00 0.00 +0.079 A ATOM 36 C LIG 1 6.132 -1.303 1.669 0.00 0.00 +0.028 A ATOM 37 C LIG 1 6.776 -2.422 2.208 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.803 -2.260 3.139 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.188 -0.979 3.535 0.00 0.00 +0.015 A ATOM 40 N LIG 1 5.839 1.087 1.491 0.00 0.00 -0.223 NA ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 6