REMARK Name = BDB019493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.292 -2.615 1.877 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.798 -1.365 1.565 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.510 -1.301 2.123 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.225 -0.106 1.930 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.330 0.969 1.211 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.614 0.895 0.665 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -0.257 -2.567 2.765 0.00 0.00 -0.023 A ATOM 8 C LIG 1 0.974 -2.995 3.487 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -2.356 -0.287 0.846 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.384 -3.345 2.588 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.185 2.030 -0.075 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.734 1.883 -1.347 0.00 0.00 +0.120 A ATOM 13 N LIG 1 -3.279 2.885 -2.081 0.00 0.00 -0.254 NA ATOM 14 C LIG 1 -3.288 4.133 -1.548 0.00 0.00 +0.072 A ATOM 15 C LIG 1 -2.767 4.376 -0.278 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -2.215 3.322 0.455 0.00 0.00 +0.012 A BRANCH 14 17 ATOM 17 C LIG 1 -3.891 5.181 -2.390 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -3.508 6.523 -2.322 0.00 0.00 +0.120 A ATOM 19 N LIG 1 -4.038 7.529 -3.064 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -5.002 7.188 -3.942 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -5.457 5.894 -4.111 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.892 4.887 -3.328 0.00 0.00 +0.013 A ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 23 ATOM 23 C LIG 1 1.586 0.047 2.483 0.00 0.00 +0.245 C ATOM 24 N LIG 1 2.558 0.331 1.552 0.00 0.00 -0.307 N ATOM 25 H LIG 1 2.272 0.609 0.619 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.788 -0.061 3.685 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 3.891 0.715 1.964 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 4.859 0.512 0.843 0.00 0.00 +0.075 A ATOM 29 C LIG 1 4.629 1.292 -0.409 0.00 0.00 +0.257 A ATOM 30 O LIG 1 3.660 2.035 -0.539 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 5.543 1.123 -1.421 0.00 0.00 -0.326 N ATOM 32 H LIG 1 5.363 1.657 -2.263 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 6.615 0.264 -1.367 0.00 0.00 +0.019 A ATOM 34 C LIG 1 7.477 0.166 -2.587 0.00 0.00 +0.063 C ATOM 35 C LIG 1 6.824 -0.442 -0.247 0.00 0.00 +0.067 A ATOM 36 C LIG 1 5.947 -0.280 0.892 0.00 0.00 +0.132 A BRANCH 36 37 ATOM 37 O LIG 1 6.249 -1.059 1.988 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 7.268 -0.459 2.789 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 39 ATOM 39 S LIG 1 -3.761 -3.249 1.290 0.00 0.00 +0.061 S ATOM 40 O LIG 1 -4.745 -2.223 1.583 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 -3.882 -4.579 1.857 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 -3.672 -3.447 -0.516 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -4.582 -2.546 -1.321 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -4.951 -3.991 -1.116 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 -2.334 -3.861 -1.039 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -0.678 -5.508 -0.112 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -1.876 -5.236 -0.644 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 10