REMARK Name = BDB013457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.896 1.276 0.452 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.752 1.792 -0.172 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.473 1.944 0.512 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.547 1.608 1.877 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.829 1.721 2.656 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.605 1.145 2.522 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.806 0.993 1.825 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 3.227 1.073 -0.275 0.00 0.00 +0.061 C BRANCH 8 11 ATOM 9 C LIG 1 5.980 -1.458 0.538 0.00 0.00 +0.138 A ATOM 10 C LIG 1 5.321 -0.259 0.272 0.00 0.00 +0.053 A ATOM 11 C LIG 1 3.935 -0.237 0.054 0.00 0.00 -0.018 A ATOM 12 C LIG 1 3.267 -1.458 0.108 0.00 0.00 +0.115 A ATOM 13 N LIG 1 3.877 -2.639 0.349 0.00 0.00 -0.259 NA ATOM 14 C LIG 1 5.214 -2.613 0.566 0.00 0.00 +0.156 A BRANCH 9 16 ATOM 15 C LIG 1 8.012 -2.556 1.070 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.326 -1.355 0.732 0.00 0.00 -0.494 OA ENDBRANCH 9 16 ENDBRANCH 8 11 BRANCH 8 17 ATOM 17 C LIG 1 3.269 1.310 -1.800 0.00 0.00 +0.133 C BRANCH 17 18 ATOM 18 C LIG 1 2.497 0.309 -2.630 0.00 0.00 +0.306 C ATOM 19 O LIG 1 1.330 0.455 -2.966 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 3.210 -0.776 -2.997 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 4.117 -0.826 -2.636 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 -1.687 2.434 -0.264 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 N LIG 1 -2.651 1.332 -0.541 0.00 0.00 -0.169 NA ATOM 24 S LIG 1 -4.271 1.862 -0.605 0.00 0.00 +0.065 S ATOM 25 O LIG 1 -4.552 2.339 -1.941 0.00 0.00 -0.153 OA ATOM 26 O LIG 1 -4.473 2.734 0.538 0.00 0.00 -0.153 OA ATOM 27 C LIG 1 -5.227 0.407 -0.306 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -5.092 -0.733 -1.089 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -5.947 -1.821 -0.880 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -6.896 -1.793 0.142 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -7.008 -0.666 0.951 0.00 0.00 +0.002 A ATOM 32 O LIG 1 -4.204 -0.875 -2.110 0.00 0.00 -0.486 OA ATOM 33 C LIG 1 -2.819 -0.893 -1.729 0.00 0.00 +0.186 C ATOM 34 C LIG 1 -2.482 -1.720 -0.484 0.00 0.00 +0.053 C ATOM 35 C LIG 1 -6.181 0.435 0.725 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -2.215 0.511 -1.716 0.00 0.00 +0.154 C ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 8