REMARK Name = BDB002962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.000 2.131 0.001 0.00 0.00 -0.258 NA ATOM 2 C LIG 1 1.577 2.232 1.159 0.00 0.00 +0.109 C ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -2.577 -0.086 -0.131 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.611 1.314 -0.080 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -1.419 2.043 -0.035 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -0.186 1.387 -0.032 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -0.151 -0.007 -0.103 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.339 -0.743 -0.143 0.00 0.00 +0.017 A BRANCH 3 9 ATOM 9 C LIG 1 -3.812 -0.915 -0.172 0.00 0.00 +0.339 C ATOM 10 O LIG 1 -3.808 -2.135 -0.121 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.912 -0.129 -0.273 0.00 0.00 -0.460 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.153 -0.853 -0.327 0.00 0.00 +0.248 C BRANCH 12 13 ATOM 13 C LIG 1 -7.288 0.158 -0.558 0.00 0.00 +0.125 C BRANCH 13 14 ATOM 14 N LIG 1 -8.668 -0.363 -0.596 0.00 0.00 -0.300 NA BRANCH 14 16 ATOM 15 C LIG 1 -8.600 -0.838 -3.062 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -8.897 -1.358 -1.659 0.00 0.00 +0.081 C ENDBRANCH 14 16 BRANCH 14 17 ATOM 17 C LIG 1 -9.079 -0.869 0.726 0.00 0.00 +0.081 C ATOM 18 C LIG 1 -10.595 -0.963 0.878 0.00 0.00 +0.020 C ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 1 6 BRANCH 2 19 ATOM 19 C LIG 1 2.853 2.999 1.380 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 C LIG 1 3.912 2.538 0.423 0.00 0.00 +0.101 A ATOM 21 S LIG 1 4.044 3.147 -1.185 0.00 0.00 -0.078 S ATOM 22 C LIG 1 5.384 2.117 -1.461 0.00 0.00 +0.075 A ATOM 23 C LIG 1 5.653 1.367 -0.334 0.00 0.00 +0.079 A ATOM 24 N LIG 1 4.815 1.630 0.743 0.00 0.00 -0.242 NA BRANCH 23 25 ATOM 25 C LIG 1 6.729 0.383 -0.227 0.00 0.00 +0.005 A ATOM 26 C LIG 1 7.200 0.013 1.043 0.00 0.00 +0.059 A ATOM 27 C LIG 1 8.230 -0.926 1.189 0.00 0.00 +0.162 A ATOM 28 C LIG 1 8.803 -1.514 0.044 0.00 0.00 +0.162 A ATOM 29 C LIG 1 8.330 -1.157 -1.221 0.00 0.00 +0.050 A ATOM 30 C LIG 1 7.301 -0.217 -1.355 0.00 0.00 +0.014 A BRANCH 27 31 ATOM 31 O LIG 1 8.745 -1.332 2.396 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 8.181 -0.776 3.575 0.00 0.00 +0.277 C ENDBRANCH 27 31 BRANCH 28 33 ATOM 33 O LIG 1 9.810 -2.420 0.269 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 10.393 -3.056 -0.860 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 23 25 ENDBRANCH 19 20 BRANCH 19 35 ATOM 35 C LIG 1 2.606 4.443 1.354 0.00 0.00 +0.078 C ATOM 36 N LIG 1 2.408 5.588 1.386 0.00 0.00 -0.195 NA ENDBRANCH 19 35 ENDBRANCH 2 19 TORSDOF 14