REMARK Name = BDB034128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 -0.952 2.717 0.00 0.00 +0.247 C ATOM 2 N LIG 1 1.730 -0.669 1.747 0.00 0.00 -0.297 N ATOM 3 C LIG 1 3.102 -0.534 2.228 0.00 0.00 +0.111 C ATOM 4 C LIG 1 3.950 0.316 1.287 0.00 0.00 +0.063 C ATOM 5 C LIG 1 3.889 -0.199 -0.154 0.00 0.00 +0.176 C ATOM 6 C LIG 1 2.426 -0.311 -0.598 0.00 0.00 +0.063 C ATOM 7 C LIG 1 1.606 -1.157 0.370 0.00 0.00 +0.111 C ATOM 8 O LIG 1 1.008 -1.083 3.913 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -2.614 -0.164 1.161 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -3.354 -1.298 1.567 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -2.738 -2.289 2.342 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.397 -2.173 2.713 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -0.656 -1.069 2.297 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.264 -0.059 1.546 0.00 0.00 +0.020 A BRANCH 9 18 ATOM 15 C LIG 1 -5.435 2.371 -1.124 0.00 0.00 -0.006 C ATOM 16 C LIG 1 -4.891 2.860 0.243 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -4.271 1.759 1.103 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -3.211 0.966 0.326 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -3.704 0.502 -1.058 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -5.162 0.868 -1.338 0.00 0.00 +0.004 C BRANCH 15 22 ATOM 21 C LIG 1 -7.066 4.327 -1.346 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -6.928 2.789 -1.399 0.00 0.00 -0.035 C ATOM 23 C LIG 1 -7.905 2.168 -0.381 0.00 0.00 +0.011 C ATOM 24 C LIG 1 -7.366 2.343 -2.812 0.00 0.00 +0.011 C ENDBRANCH 15 22 ENDBRANCH 9 18 BRANCH 10 25 ATOM 25 O LIG 1 -4.657 -1.341 1.153 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.491 -2.429 1.556 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -5.292 -3.654 0.648 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -6.581 -3.926 -0.015 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -7.127 -4.552 0.578 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -7.251 -2.623 -0.055 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -6.939 -2.018 1.300 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 13 BRANCH 5 32 ATOM 32 O LIG 1 4.466 -1.507 -0.256 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 5.816 -1.640 -0.425 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.760 -0.608 -0.435 0.00 0.00 +0.068 A ATOM 35 C LIG 1 8.129 -0.866 -0.619 0.00 0.00 +0.034 A ATOM 36 C LIG 1 8.523 -2.201 -0.798 0.00 0.00 +0.042 A ATOM 37 C LIG 1 7.591 -3.242 -0.783 0.00 0.00 +0.057 A ATOM 38 C LIG 1 6.240 -2.958 -0.595 0.00 0.00 +0.064 A BRANCH 35 39 ATOM 39 N LIG 1 9.108 0.136 -0.639 0.00 0.00 -0.327 N ATOM 40 C LIG 1 8.881 1.407 0.081 0.00 0.00 +0.120 C ATOM 41 C LIG 1 8.607 2.571 -0.895 0.00 0.00 +0.100 C ATOM 42 N LIG 1 9.675 2.821 -1.883 0.00 0.00 -0.313 NA ATOM 43 H LIG 1 10.270 3.584 -1.562 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 10.517 1.625 -2.081 0.00 0.00 +0.100 C ATOM 45 C LIG 1 9.757 0.284 -1.968 0.00 0.00 +0.120 C ENDBRANCH 35 39 BRANCH 37 46 ATOM 46 C LIG 1 8.024 -4.596 -0.960 0.00 0.00 +0.099 C ATOM 47 N LIG 1 8.375 -5.692 -1.108 0.00 0.00 -0.191 NA ENDBRANCH 37 46 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9