REMARK Name = BDB061414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.268 -0.602 0.699 0.00 0.00 -0.067 C ATOM 2 C LIG 1 0.225 -0.713 -0.146 0.00 0.00 +0.066 C ATOM 3 C LIG 1 1.294 0.259 1.935 0.00 0.00 +0.039 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.096 -0.072 0.054 0.00 0.00 +0.237 C ATOM 5 N LIG 1 -1.615 0.451 -1.109 0.00 0.00 -0.312 N ATOM 6 H LIG 1 -0.956 0.533 -1.877 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -1.686 -0.088 1.127 0.00 0.00 -0.271 OA BRANCH 5 8 ATOM 8 C LIG 1 -2.746 1.363 -1.151 0.00 0.00 +0.102 C BRANCH 8 9 ATOM 9 C LIG 1 -3.927 1.047 -0.224 0.00 0.00 +0.001 C BRANCH 9 10 ATOM 10 C LIG 1 -4.457 -0.372 -0.414 0.00 0.00 -0.074 C BRANCH 10 11 ATOM 11 N LIG 1 -5.372 -0.863 0.748 0.00 0.00 +0.376 N ATOM 12 C LIG 1 -4.462 -1.142 1.977 0.00 0.00 -0.092 C ATOM 13 C LIG 1 -5.966 -2.211 0.338 0.00 0.00 -0.092 C BRANCH 11 14 ATOM 14 C LIG 1 -6.458 0.130 1.180 0.00 0.00 -0.076 C BRANCH 14 15 ATOM 15 C LIG 1 -7.455 0.498 0.070 0.00 0.00 -0.020 C BRANCH 15 16 ATOM 16 C LIG 1 -8.865 -0.112 0.232 0.00 0.00 -0.020 C BRANCH 16 17 ATOM 17 C LIG 1 -9.716 0.619 1.287 0.00 0.00 -0.076 C BRANCH 17 18 ATOM 18 N LIG 1 -11.187 0.132 1.370 0.00 0.00 +0.376 N ATOM 19 C LIG 1 -11.833 0.907 2.535 0.00 0.00 -0.092 C ATOM 20 C LIG 1 -11.252 -1.360 1.698 0.00 0.00 -0.092 C BRANCH 18 21 ATOM 21 C LIG 1 -11.930 0.445 0.039 0.00 0.00 -0.075 C BRANCH 21 22 ATOM 22 C LIG 1 -13.444 0.194 0.050 0.00 0.00 -0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -14.292 1.445 0.295 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 N LIG 1 -14.279 2.394 -0.801 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 -14.995 2.172 -1.497 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -13.397 2.487 -1.295 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 2 4 BRANCH 1 27 ATOM 27 C LIG 1 2.530 -1.409 0.446 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 3.694 -0.572 -0.096 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 29 C LIG 1 5.252 -1.846 -1.680 0.00 0.00 -0.076 C ATOM 30 C LIG 1 4.860 -1.454 -0.451 0.00 0.00 -0.028 C ATOM 31 C LIG 1 4.544 -1.483 -2.957 0.00 0.00 +0.039 C BRANCH 29 32 ATOM 32 C LIG 1 6.456 -2.763 -1.844 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C LIG 1 7.656 -2.134 -2.564 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 34 C LIG 1 9.473 -1.140 -1.065 0.00 0.00 -0.076 C ATOM 35 C LIG 1 8.323 -1.048 -1.764 0.00 0.00 -0.028 C ATOM 36 C LIG 1 10.261 -2.413 -0.897 0.00 0.00 +0.039 C BRANCH 34 37 ATOM 37 C LIG 1 10.037 0.075 -0.350 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C LIG 1 11.377 0.531 -0.943 0.00 0.00 +0.053 C BRANCH 38 39 ATOM 39 C LIG 1 11.880 1.845 -0.318 0.00 0.00 +0.202 C BRANCH 39 41 ATOM 40 C LIG 1 13.108 3.558 -1.668 0.00 0.00 +0.011 C ATOM 41 C LIG 1 13.115 2.372 -1.034 0.00 0.00 -0.040 C ATOM 42 C LIG 1 14.361 1.527 -0.996 0.00 0.00 +0.042 C ENDBRANCH 39 41 BRANCH 39 43 ATOM 43 O LIG 1 12.255 1.623 1.054 0.00 0.00 -0.457 OA BRANCH 43 44 ATOM 44 C LIG 1 11.393 2.064 2.006 0.00 0.00 +0.305 C ATOM 45 O LIG 1 10.299 2.572 1.806 0.00 0.00 -0.251 OA ATOM 46 C LIG 1 11.975 1.829 3.367 0.00 0.00 +0.136 C ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 26