REMARK Name = BDB017802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 -2.853 -0.716 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.689 -0.803 0.006 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.176 -0.898 0.881 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.075 -1.466 -1.038 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.089 -1.039 -2.196 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.239 0.552 -0.183 0.00 0.00 +0.094 C BRANCH 6 7 ATOM 7 C LIG 1 -2.515 1.204 1.196 0.00 0.00 +0.127 C BRANCH 7 9 ATOM 8 C LIG 1 -2.145 3.616 0.868 0.00 0.00 +0.236 C ATOM 9 N LIG 1 -2.994 2.572 1.133 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -3.973 2.741 1.315 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.947 3.490 0.655 0.00 0.00 -0.271 OA BRANCH 8 13 ATOM 12 C LIG 1 -2.151 6.051 0.588 0.00 0.00 +0.013 C ATOM 13 C LIG 1 -2.833 4.932 0.862 0.00 0.00 +0.059 C ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.486 0.578 -1.108 0.00 0.00 +0.060 C BRANCH 14 15 ATOM 15 C LIG 1 -4.746 -0.017 -0.528 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -4.859 -1.380 -0.276 0.00 0.00 +0.114 A ATOM 17 N LIG 1 -5.954 -1.967 0.258 0.00 0.00 -0.263 NA ATOM 18 C LIG 1 -7.001 -1.163 0.534 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -7.002 0.203 0.305 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.857 0.781 -0.236 0.00 0.00 +0.006 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 0.409 -3.196 -1.855 0.00 0.00 -0.304 N ATOM 22 H LIG 1 0.399 -2.531 -2.627 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 0.786 -4.493 -2.115 0.00 0.00 +0.213 C ATOM 24 O LIG 1 0.547 -5.420 -1.349 0.00 0.00 -0.276 OA BRANCH 23 25 ATOM 25 C LIG 1 1.531 -4.641 -3.425 0.00 0.00 +0.092 C ATOM 26 C LIG 1 1.957 -6.075 -3.688 0.00 0.00 +0.013 C ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 27 ATOM 27 C LIG 1 0.271 -2.979 0.632 0.00 0.00 +0.094 C BRANCH 27 28 ATOM 28 C LIG 1 1.228 -1.856 0.880 0.00 0.00 +0.082 A ATOM 29 S LIG 1 2.906 -2.034 0.594 0.00 0.00 -0.072 S ATOM 30 C LIG 1 3.156 -0.391 1.047 0.00 0.00 +0.039 A ATOM 31 C LIG 1 1.929 0.175 1.395 0.00 0.00 +0.078 A ATOM 32 C LIG 1 1.895 1.529 1.777 0.00 0.00 +0.029 A ATOM 33 C LIG 1 3.081 2.273 1.810 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.311 1.696 1.472 0.00 0.00 -0.044 A ATOM 35 C LIG 1 4.353 0.345 1.084 0.00 0.00 +0.021 A ATOM 36 N LIG 1 0.839 -0.680 1.322 0.00 0.00 -0.244 NA BRANCH 34 37 ATOM 37 C LIG 1 5.574 2.542 1.523 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.577 1.993 2.541 0.00 0.00 +0.012 C ATOM 39 C LIG 1 6.217 2.675 0.140 0.00 0.00 +0.012 C ENDBRANCH 34 37 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12