REMARK Name = BDB057701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.727 -3.321 -0.519 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.823 -2.423 0.076 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.304 -1.513 1.036 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.666 -1.436 1.364 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.544 -2.339 0.763 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.080 -3.271 -0.171 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.188 -4.205 -1.417 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.064 -5.151 -2.029 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -2.075 -7.063 -3.673 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.230 -6.018 -2.967 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.652 -2.493 -0.260 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.346 -1.236 -0.055 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.846 -0.391 -0.296 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.723 -1.197 -0.050 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.435 -2.189 -0.150 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 3.336 0.154 0.053 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.586 0.371 -0.533 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.194 1.628 -0.448 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.574 2.687 0.236 0.00 0.00 -0.018 A ATOM 20 C LIG 1 3.328 2.446 0.838 0.00 0.00 +0.009 A ATOM 21 C LIG 1 2.711 1.193 0.750 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 5.214 4.009 0.325 0.00 0.00 -0.015 A ATOM 23 C LIG 1 5.435 4.625 1.562 0.00 0.00 +0.028 A ATOM 24 C LIG 1 6.039 5.873 1.595 0.00 0.00 +0.111 A ATOM 25 N LIG 1 6.430 6.546 0.495 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 6.214 5.941 -0.691 0.00 0.00 +0.111 A ATOM 27 C LIG 1 5.622 4.695 -0.825 0.00 0.00 +0.028 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -3.134 -0.406 2.365 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -4.169 0.631 1.884 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -5.575 0.066 1.980 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -6.256 -0.287 1.030 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.034 -0.016 3.251 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -5.417 0.304 3.935 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -3.937 1.204 0.472 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -2.623 1.923 0.270 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -1.752 1.515 -0.752 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -0.562 2.202 -0.991 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.228 3.307 -0.211 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.083 3.722 0.808 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.277 3.038 1.045 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13