REMARK Name = BDB019342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.721 0.148 0.527 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.303 0.843 1.638 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.012 1.494 1.683 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.156 2.615 2.708 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.181 2.039 3.678 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.139 1.301 2.742 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.959 -0.017 -0.435 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.107 0.482 2.092 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.244 -0.571 1.215 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.715 -0.526 0.344 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.818 0.627 3.084 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.304 -1.540 1.321 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.458 -1.170 0.425 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.523 -1.642 -0.892 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.582 -1.273 -1.726 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.591 -0.419 -1.263 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.521 0.061 0.051 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.462 -0.307 0.886 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.709 -0.037 -2.125 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.076 -0.221 -1.958 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.755 -0.907 -0.826 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.867 0.296 -2.975 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.104 0.855 -3.886 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.418 0.801 -3.598 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.835 3.063 4.405 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.157 3.524 4.931 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.143 -0.470 0.518 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -4.364 1.002 -1.042 0.00 0.00 +0.214 C ATOM 29 N LIG 1 -3.681 -0.176 -0.815 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -3.130 -0.522 -1.592 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -4.690 1.772 -0.146 0.00 0.00 -0.276 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.642 1.243 -2.515 0.00 0.00 +0.095 C BRANCH 32 34 ATOM 33 C LIG 1 -7.015 2.131 -2.415 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -5.566 2.430 -2.776 0.00 0.00 +0.006 C ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 35 ATOM 35 C LIG 1 -3.150 -2.003 0.825 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -2.614 -2.276 2.244 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.603 -2.524 0.766 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -2.305 -2.821 -0.172 0.00 0.00 +0.013 C ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 10