REMARK Name = BDB043141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.913 0.759 0.550 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.407 0.151 1.090 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.462 1.044 1.566 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.252 -0.241 0.451 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.145 -1.315 -0.139 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.597 -0.696 1.159 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.177 -0.645 2.600 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -3.417 0.720 2.979 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -3.646 0.726 3.926 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.449 -1.463 2.800 0.00 0.00 +0.153 C BRANCH 10 11 ATOM 11 C LIG 1 -4.169 -2.927 2.605 0.00 0.00 +0.310 C ATOM 12 O LIG 1 -3.299 -3.540 3.206 0.00 0.00 -0.251 OA BRANCH 11 13 ATOM 13 O LIG 1 -5.010 -3.448 1.673 0.00 0.00 -0.462 OA BRANCH 13 15 ATOM 14 C LIG 1 -5.371 -5.041 -0.060 0.00 0.00 +0.052 C ATOM 15 C LIG 1 -4.819 -4.837 1.345 0.00 0.00 +0.170 C ATOM 16 C LIG 1 -5.563 -5.707 2.351 0.00 0.00 +0.052 C ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.569 -0.389 -0.004 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.393 0.917 0.043 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.441 0.913 -1.083 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -6.389 2.112 -0.991 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -5.749 3.350 -0.364 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.253 3.400 -0.632 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.524 2.185 -0.051 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.155 0.040 0.296 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.067 -0.835 -0.221 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.377 0.516 0.692 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.501 1.524 1.386 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.580 -0.297 0.180 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 5.672 0.647 -0.035 0.00 0.00 -0.269 N ATOM 30 H LIG 1 6.108 1.068 0.776 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.621 1.502 -1.097 0.00 0.00 +0.401 C ATOM 32 O LIG 1 4.817 1.419 -2.016 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.555 2.461 -0.927 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.710 3.532 -1.894 0.00 0.00 +0.107 C ATOM 35 C LIG 1 5.442 4.388 -1.985 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.850 4.398 -1.337 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.129 2.985 -3.262 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 4.973 -1.379 1.194 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.986 -2.520 1.245 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.977 -3.494 0.237 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.028 -4.516 0.253 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.082 -4.575 1.274 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.087 -3.616 2.284 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.036 -2.593 2.273 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.729 1.971 -0.380 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.791 1.644 -1.837 0.00 0.00 +0.038 A ATOM 47 N LIG 1 1.967 1.509 -2.537 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.915 1.591 -2.180 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 1.644 1.207 -3.830 0.00 0.00 +0.196 A ATOM 50 N LIG 1 0.344 1.163 -4.007 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -0.196 1.421 -2.775 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19