REMARK Name = BDB004126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.193 -4.068 0.787 0.00 0.00 +0.061 S ATOM 2 O LIG 1 -1.318 -5.254 -0.033 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 -1.264 -4.135 2.231 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -2.360 -2.955 0.267 0.00 0.00 -0.174 NA ATOM 5 C LIG 1 -3.831 -3.202 0.364 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -4.059 -1.672 0.376 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -5.148 -1.098 1.305 0.00 0.00 +0.232 C ATOM 8 O LIG 1 -5.330 -1.363 2.487 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.905 -0.217 0.574 0.00 0.00 -0.230 N ATOM 10 C LIG 1 -5.455 -0.058 -0.712 0.00 0.00 +0.224 C ATOM 11 O LIG 1 -5.874 0.743 -1.532 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -4.329 -1.029 -0.977 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -2.591 -1.606 0.870 0.00 0.00 +0.127 C BRANCH 9 14 ATOM 14 C LIG 1 -6.910 0.642 1.197 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -6.274 2.012 1.457 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -5.082 2.166 1.716 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 -7.133 3.078 1.424 0.00 0.00 -0.255 N ATOM 18 H LIG 1 -6.724 3.963 1.695 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 -8.082 3.228 0.451 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -8.517 4.341 0.167 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.470 1.992 -0.324 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -8.255 0.713 0.470 0.00 0.00 +0.041 C ENDBRANCH 9 14 ENDBRANCH 1 4 BRANCH 1 26 ATOM 23 C LIG 1 2.682 -1.962 -0.400 0.00 0.00 -0.046 A ATOM 24 C LIG 1 2.237 -1.922 0.930 0.00 0.00 +0.005 A ATOM 25 C LIG 1 1.054 -2.564 1.300 0.00 0.00 +0.029 A ATOM 26 C LIG 1 0.307 -3.237 0.332 0.00 0.00 +0.105 A ATOM 27 C LIG 1 0.740 -3.292 -0.996 0.00 0.00 +0.029 A ATOM 28 C LIG 1 1.924 -2.648 -1.360 0.00 0.00 +0.005 A BRANCH 23 29 ATOM 29 C LIG 1 3.954 -1.252 -0.793 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 3.706 0.225 -1.107 0.00 0.00 +0.112 C BRANCH 30 32 ATOM 31 C LIG 1 5.851 1.323 -0.598 0.00 0.00 +0.401 C ATOM 32 N LIG 1 4.916 0.911 -1.499 0.00 0.00 -0.281 N ATOM 33 H LIG 1 5.157 1.026 -2.473 0.00 0.00 +0.152 HD ATOM 34 O LIG 1 5.754 1.200 0.612 0.00 0.00 -0.226 OA BRANCH 31 35 ATOM 35 O LIG 1 6.886 1.872 -1.271 0.00 0.00 -0.445 OA BRANCH 35 37 ATOM 36 C LIG 1 7.646 3.561 0.357 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.037 2.395 -0.558 0.00 0.00 +0.107 C ATOM 38 C LIG 1 8.968 2.927 -1.659 0.00 0.00 +0.055 C ATOM 39 C LIG 1 8.768 1.286 0.207 0.00 0.00 +0.055 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 1 26 TORSDOF 8