REMARK Name = BDB044280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.172 -1.942 0.206 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.206 -2.090 -0.471 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.149 -3.058 -0.187 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.142 -1.249 -0.236 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.231 -0.031 -0.395 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.544 -1.613 -0.857 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.237 -2.730 -1.708 0.00 0.00 +0.012 C ATOM 8 C LIG 1 -3.379 -3.158 -2.924 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -3.304 -2.079 -4.004 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.692 -1.643 -4.464 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.593 -1.254 -3.295 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.638 -2.352 -2.234 0.00 0.00 +0.005 C ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 -4.367 -1.217 0.408 0.00 0.00 +0.145 C BRANCH 13 14 ATOM 14 O LIG 1 -4.287 -2.272 1.391 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 -4.928 -2.004 2.082 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.908 0.113 1.035 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 S LIG 1 -5.027 0.556 2.421 0.00 0.00 -0.155 S BRANCH 17 19 ATOM 18 C LIG 1 -2.935 2.283 3.147 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -4.428 2.245 2.840 0.00 0.00 +0.040 C ATOM 20 C LIG 1 -4.805 3.248 1.753 0.00 0.00 +0.018 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 1.164 -0.902 0.486 0.00 0.00 -0.302 N ATOM 22 H LIG 1 0.914 -0.247 1.218 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.005 -0.442 -0.507 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.121 -1.001 -1.597 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 2.748 0.860 -0.154 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 3.966 0.908 -0.953 0.00 0.00 -0.269 N ATOM 27 H LIG 1 3.869 0.847 -1.958 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 5.121 0.352 -0.495 0.00 0.00 +0.401 C ATOM 29 O LIG 1 5.318 -0.007 0.654 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 5.988 0.248 -1.526 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 7.306 -0.324 -1.330 0.00 0.00 +0.107 C ATOM 32 C LIG 1 7.217 -1.793 -0.900 0.00 0.00 +0.055 C ATOM 33 C LIG 1 7.971 -0.258 -2.713 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.136 0.512 -0.349 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 1.820 2.050 -0.442 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 2.277 3.321 0.235 0.00 0.00 -0.045 A ATOM 37 C LIG 1 1.771 3.675 1.493 0.00 0.00 +0.004 A ATOM 38 C LIG 1 2.206 4.840 2.128 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.151 5.658 1.514 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.663 5.314 0.265 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.229 4.150 -0.372 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 42 ATOM 42 C LIG 1 0.004 -2.887 1.408 0.00 0.00 +0.086 C BRANCH 42 43 ATOM 43 C LIG 1 -0.500 -2.224 2.646 0.00 0.00 +0.038 A ATOM 44 N LIG 1 -1.831 -2.139 2.976 0.00 0.00 -0.348 N ATOM 45 H LIG 1 -2.623 -2.466 2.429 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 -1.917 -1.469 4.163 0.00 0.00 +0.196 A ATOM 47 N LIG 1 -0.732 -1.133 4.614 0.00 0.00 -0.244 NA ATOM 48 C LIG 1 0.158 -1.614 3.692 0.00 0.00 +0.133 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17