REMARK Name = BDB030465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.574 0.932 -2.318 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.795 -0.311 -3.106 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.158 -0.490 -4.144 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.727 -1.217 -2.600 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -2.003 -2.388 -3.427 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.432 -1.030 -1.392 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.305 0.174 -0.769 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.322 1.138 -1.226 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.141 0.480 0.450 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -3.457 1.814 0.616 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -3.221 2.480 -0.107 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.567 -0.406 1.186 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.253 2.274 1.710 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -4.340 3.741 2.030 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -3.596 2.817 2.949 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.282 -2.036 -0.910 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -3.902 -1.679 -0.167 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.826 -3.299 -0.419 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -3.783 -4.245 -0.008 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.088 -3.938 -0.076 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -3.421 -5.500 0.474 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -2.072 -5.830 0.554 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -1.505 -7.696 1.269 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -1.098 -4.912 0.159 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -1.474 -3.654 -0.324 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 0.474 1.896 -2.803 0.00 0.00 +0.078 C BRANCH 26 30 ATOM 27 C LIG 1 3.357 2.173 -0.319 0.00 0.00 +0.084 A ATOM 28 C LIG 1 2.153 2.405 -0.992 0.00 0.00 +0.149 A ATOM 29 F LIG 1 1.315 3.346 -0.526 0.00 0.00 -0.203 F ATOM 30 C LIG 1 1.808 1.677 -2.134 0.00 0.00 -0.006 A ATOM 31 C LIG 1 2.699 0.700 -2.600 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.902 0.461 -1.929 0.00 0.00 +0.002 A ATOM 33 C LIG 1 4.227 1.190 -0.783 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 3.645 2.878 0.901 0.00 0.00 -0.204 N ATOM 35 H LIG 1 3.233 3.814 0.879 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 3.045 2.151 2.301 0.00 0.00 +0.109 S ATOM 37 O LIG 1 3.283 3.065 3.391 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 1.733 1.609 2.048 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 4.094 0.855 2.479 0.00 0.00 -0.177 NA ATOM 40 H LIG 1 3.657 0.177 3.104 0.00 0.00 +0.149 HD BRANCH 39 42 ATOM 41 C LIG 1 6.332 -0.062 2.750 0.00 0.00 +0.022 C ATOM 42 C LIG 1 5.476 1.186 2.875 0.00 0.00 +0.104 C ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 10