REMARK Name = BDB054194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.574 2.791 -1.695 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.268 1.581 -2.375 0.00 0.00 +0.020 C ATOM 3 C LIG 1 0.352 0.794 -3.344 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.719 1.635 -4.031 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.901 2.028 -3.131 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -3.160 1.200 -3.419 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -3.980 1.362 -2.142 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.915 1.336 -1.046 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.721 1.872 -1.690 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.682 2.353 -0.927 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.740 2.392 0.305 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.414 4.390 -1.193 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.468 3.485 -0.779 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.202 3.527 0.204 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.605 4.657 -2.378 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 3.280 4.982 -0.053 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 2.499 4.949 1.216 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 2.670 4.062 1.692 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 2.871 6.042 2.104 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 5.500 4.247 -1.097 0.00 0.00 +0.006 C ATOM 21 C LIG 1 4.571 4.161 0.107 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.686 -0.106 -0.541 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.612 -0.516 0.394 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.220 0.164 0.828 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.803 -0.842 -0.975 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.554 -1.834 1.004 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -3.906 -1.702 2.482 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -2.881 -1.424 3.405 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.167 -1.257 4.761 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.481 -1.354 5.214 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.510 -1.616 4.312 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.226 -1.783 2.955 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -4.390 -2.868 0.251 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.102 -4.235 0.421 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.855 -5.213 -0.230 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.911 -4.843 -1.059 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.215 -3.496 -1.237 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.463 -2.515 -0.585 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 1.907 0.628 -1.331 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 2.705 -0.524 -1.954 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 3.476 -1.281 -0.964 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 4.076 -1.946 -1.451 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 2.623 -2.038 -0.042 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 3.455 -2.898 0.883 0.00 0.00 -0.033 A ATOM 45 C LIG 1 4.416 -2.320 1.723 0.00 0.00 +0.007 A ATOM 46 C LIG 1 5.168 -3.109 2.598 0.00 0.00 +0.023 A ATOM 47 C LIG 1 5.004 -4.495 2.626 0.00 0.00 +0.025 A ATOM 48 C LIG 1 4.008 -5.067 1.831 0.00 0.00 +0.023 A ATOM 49 C LIG 1 3.252 -4.282 0.953 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 N LIG 1 5.668 -5.265 3.588 0.00 0.00 -0.358 N ATOM 51 H LIG 1 5.747 -6.247 3.344 0.00 0.00 +0.142 HD ATOM 52 H LIG 1 6.550 -4.865 3.892 0.00 0.00 +0.142 HD ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 14