REMARK Name = BDB019407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.088 0.767 -0.747 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.044 -0.167 -1.754 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.080 -1.277 -1.724 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.742 -2.372 -2.559 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.539 -1.579 -3.592 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.060 -0.392 -2.776 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.253 0.743 0.167 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.282 -0.820 -2.303 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.850 0.226 -1.613 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.391 0.525 -0.752 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.821 -1.366 -3.262 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.149 0.765 -1.913 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.128 0.408 -0.827 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.918 -0.744 -0.937 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.806 -1.097 0.086 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.912 -0.312 1.242 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.114 0.836 1.352 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.227 1.190 0.331 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.836 -0.671 2.319 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.863 0.060 2.904 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.325 1.423 2.520 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.519 -0.578 3.946 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.002 -1.772 4.127 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.722 -2.211 3.083 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 -2.599 -2.357 -4.129 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.197 -3.117 -4.593 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.176 1.869 -0.783 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -3.790 1.051 0.880 0.00 0.00 +0.214 C ATOM 29 N LIG 1 -2.721 1.870 0.579 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -2.028 1.981 1.311 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -4.502 0.557 0.015 0.00 0.00 -0.276 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.007 0.886 2.372 0.00 0.00 +0.100 C BRANCH 32 33 ATOM 33 C LIG 1 -4.923 -0.290 2.723 0.00 0.00 +0.048 C BRANCH 33 35 ATOM 34 C LIG 1 -4.794 -2.554 1.541 0.00 0.00 +0.123 A ATOM 35 C LIG 1 -4.287 -1.649 2.490 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -3.158 -2.029 3.237 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -2.553 -3.273 3.040 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.074 -4.161 2.102 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.198 -3.807 1.359 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 40 C LIG 1 -5.791 -2.338 -0.554 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -5.932 -2.211 0.860 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 42 ATOM 42 C LIG 1 -1.622 3.264 -1.211 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -1.067 3.200 -2.648 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -2.775 4.288 -1.200 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -0.510 3.786 -0.284 0.00 0.00 +0.013 C ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 12