REMARK Name = BDB044399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.080 -1.399 1.518 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.462 -2.811 1.676 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 2.486 -1.936 1.429 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.399 -2.013 2.435 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 1.411 -1.400 0.748 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.508 -0.945 -0.394 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 3.853 -1.835 0.879 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 4.452 -0.428 1.205 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 O LIG 1 3.484 0.615 0.998 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 3.039 0.429 0.145 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 5.759 -0.040 0.491 0.00 0.00 +0.107 C BRANCH 11 12 ATOM 12 S LIG 1 5.791 -0.241 -1.335 0.00 0.00 -0.123 S BRANCH 12 13 ATOM 13 C LIG 1 4.666 1.035 -1.865 0.00 0.00 +0.008 A ATOM 14 C LIG 1 3.560 0.681 -2.645 0.00 0.00 +0.015 A ATOM 15 C LIG 1 2.655 1.655 -3.073 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.855 2.991 -2.731 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.965 3.354 -1.970 0.00 0.00 +0.001 A ATOM 18 C LIG 1 4.871 2.380 -1.543 0.00 0.00 +0.015 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 4.689 -3.001 1.453 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 20 C LIG 1 6.623 -4.596 1.309 0.00 0.00 +0.007 C ATOM 21 C LIG 1 5.781 -3.579 0.531 0.00 0.00 -0.015 C ATOM 22 C LIG 1 5.195 -4.252 -0.712 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 7 19 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 -0.838 -0.555 0.765 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -0.609 -0.406 -0.214 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.887 0.115 1.345 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -2.177 -0.001 2.535 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.611 1.087 0.395 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -3.951 1.322 0.914 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -4.035 1.673 1.860 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -4.986 0.512 0.557 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -4.962 -0.291 -0.361 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.020 0.737 1.398 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.259 -0.004 1.260 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -7.927 0.271 -0.092 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.041 -1.502 1.499 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.166 0.543 2.374 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -1.789 2.383 0.311 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -2.082 3.172 -0.944 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -1.282 3.007 -2.084 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -1.562 3.717 -3.252 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.644 4.595 -3.293 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.446 4.763 -2.165 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.169 4.053 -0.996 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 16