REMARK Name = BDB051562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.113 1.558 0.704 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.185 1.681 1.123 0.00 0.00 +0.166 A ATOM 3 C LIG 1 1.911 0.846 0.290 0.00 0.00 +0.147 A ATOM 4 C LIG 1 3.302 0.776 0.502 0.00 0.00 +0.150 A ATOM 5 N LIG 1 3.824 1.523 1.511 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 2.994 2.300 2.241 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.081 0.209 -0.611 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 1.660 2.440 2.124 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -0.123 0.666 -0.339 0.00 0.00 +0.202 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.941 1.996 1.192 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -3.398 3.370 0.798 0.00 0.00 +0.168 C ATOM 12 C LIG 1 -1.974 3.165 0.264 0.00 0.00 +0.177 C ATOM 13 C LIG 1 -1.252 2.255 1.272 0.00 0.00 +0.179 C ATOM 14 S LIG 1 -2.521 1.104 1.927 0.00 0.00 -0.118 S BRANCH 10 16 ATOM 15 O LIG 1 -4.442 1.663 -1.153 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -4.459 1.214 -0.011 0.00 0.00 +0.229 C ATOM 17 N LIG 1 -4.966 -0.029 0.305 0.00 0.00 -0.314 N ATOM 18 H LIG 1 -4.648 -0.441 1.177 0.00 0.00 +0.149 HD BRANCH 17 19 ATOM 19 C LIG 1 -5.362 -0.943 -0.740 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 -6.059 -2.112 -0.128 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.274 -3.219 0.531 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -5.979 -3.472 -0.774 0.00 0.00 +0.005 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 10 16 BRANCH 11 23 ATOM 23 O LIG 1 -3.330 4.250 1.938 0.00 0.00 -0.388 OA ATOM 24 H LIG 1 -4.243 4.505 2.168 0.00 0.00 +0.210 HD ENDBRANCH 11 23 BRANCH 12 25 ATOM 25 O LIG 1 -1.330 4.440 0.153 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -1.604 4.953 0.942 0.00 0.00 +0.210 HD ENDBRANCH 12 25 ENDBRANCH 1 13 BRANCH 4 27 ATOM 27 N LIG 1 4.122 -0.026 -0.296 0.00 0.00 -0.323 N ATOM 28 H LIG 1 3.557 -0.702 -0.806 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 5.279 -0.575 0.382 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 C LIG 1 5.982 -1.540 -0.546 0.00 0.00 -0.029 A ATOM 31 C LIG 1 5.889 -2.925 -0.345 0.00 0.00 +0.019 A ATOM 32 C LIG 1 6.535 -3.804 -1.218 0.00 0.00 +0.014 A ATOM 33 I LIG 1 6.393 -5.855 -0.907 0.00 0.00 -0.044 I ATOM 34 C LIG 1 7.272 -3.317 -2.297 0.00 0.00 +0.014 A ATOM 35 C LIG 1 7.361 -1.942 -2.508 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.718 -1.058 -1.640 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 9