REMARK Name = BDB043187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.499 -1.204 -0.960 0.00 0.00 +0.159 C ATOM 2 C LIG 1 1.085 0.141 -1.446 0.00 0.00 +0.234 C ATOM 3 O LIG 1 0.521 0.811 -2.317 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 2.265 0.608 -0.939 0.00 0.00 -0.308 N ATOM 5 H LIG 1 2.466 1.552 -1.250 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 3.233 -0.034 -0.047 0.00 0.00 +0.113 C ATOM 7 C LIG 1 3.272 0.542 1.380 0.00 0.00 +0.243 C ATOM 8 C LIG 1 2.131 -0.004 2.250 0.00 0.00 +0.338 C ATOM 9 O LIG 1 1.305 0.763 2.740 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 2.035 -1.345 2.431 0.00 0.00 -0.463 OA ATOM 11 C LIG 1 3.163 -2.231 2.560 0.00 0.00 +0.234 C ATOM 12 C LIG 1 3.117 -3.384 1.552 0.00 0.00 +0.060 C ATOM 13 C LIG 1 1.907 -4.307 1.674 0.00 0.00 +0.107 C ATOM 14 N LIG 1 0.633 -3.696 1.354 0.00 0.00 -0.315 N ATOM 15 H LIG 1 -0.018 -3.615 2.130 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -0.057 -3.815 0.182 0.00 0.00 +0.213 C ATOM 17 O LIG 1 -1.286 -3.878 0.212 0.00 0.00 -0.276 OA ATOM 18 C LIG 1 0.695 -3.796 -1.135 0.00 0.00 +0.098 C ATOM 19 C LIG 1 1.183 -2.415 -1.607 0.00 0.00 +0.041 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -1.847 -0.771 -0.346 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -0.923 -1.191 -1.288 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -1.141 -1.018 -2.261 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -1.520 -0.514 0.811 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.316 -0.744 -0.836 0.00 0.00 +0.166 C BRANCH 24 26 ATOM 25 C LIG 1 -4.383 0.641 0.936 0.00 0.00 +0.401 C ATOM 26 N LIG 1 -4.201 -0.555 0.313 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.289 -1.333 0.951 0.00 0.00 +0.153 HD ATOM 28 O LIG 1 -4.075 1.735 0.493 0.00 0.00 -0.226 OA BRANCH 25 29 ATOM 29 O LIG 1 -4.964 0.408 2.135 0.00 0.00 -0.445 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.874 0.832 4.276 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -5.254 1.503 3.040 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -3.974 2.228 3.471 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -6.284 2.464 2.437 0.00 0.00 +0.055 C ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -3.535 0.223 -2.014 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -4.919 0.132 -2.618 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -5.870 1.129 -2.367 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -7.149 1.044 -2.918 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.491 -0.039 -3.725 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.553 -1.038 -3.982 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.273 -0.954 -3.432 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 7 41 ATOM 41 O LIG 1 3.244 1.973 1.322 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 2.322 2.233 1.536 0.00 0.00 +0.211 HD ENDBRANCH 7 41 BRANCH 6 43 ATOM 43 C LIG 1 4.616 -0.178 -0.732 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 5.534 1.033 -1.026 0.00 0.00 -0.009 C ATOM 45 C LIG 1 4.868 2.219 -1.724 0.00 0.00 +0.003 C ATOM 46 C LIG 1 5.900 3.228 -2.242 0.00 0.00 +0.000 C ATOM 47 C LIG 1 7.174 3.294 -1.399 0.00 0.00 +0.000 C ATOM 48 C LIG 1 6.912 2.917 0.052 0.00 0.00 +0.000 C ATOM 49 C LIG 1 6.372 1.489 0.184 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 6 43 TORSDOF 10