REMARK Name = BDB036561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.314 2.255 0.113 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.878 0.955 0.249 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.136 -0.067 0.861 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.857 0.261 1.302 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.277 1.508 1.176 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.009 1.346 1.757 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.186 0.099 2.201 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.014 -0.578 1.920 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.016 2.541 0.570 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.632 4.490 -0.684 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.145 3.179 -0.483 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.175 0.738 -0.286 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.684 1.621 -0.352 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.800 -0.411 -0.628 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.153 -1.556 -1.012 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.155 -1.699 -1.103 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 4.977 -2.569 -1.331 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.191 -2.033 -1.192 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.140 -0.686 -0.777 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.479 -2.855 -1.480 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.684 -2.194 -2.097 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.723 -2.635 -0.660 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.963 2.351 1.834 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.840 3.208 1.306 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.549 2.104 2.315 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -4.253 3.324 1.965 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.507 1.656 3.691 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.153 0.838 1.235 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.810 -0.290 1.726 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -5.253 -1.284 0.842 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -5.025 -1.185 -0.538 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -4.368 -0.049 -1.023 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -3.966 0.970 -0.147 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.476 -2.263 -1.416 0.00 0.00 +0.078 A ATOM 35 N LIG 1 -5.785 -3.515 -0.900 0.00 0.00 -0.247 NA ATOM 36 C LIG 1 -6.167 -4.317 -1.868 0.00 0.00 +0.156 A ATOM 37 S LIG 1 -6.194 -3.640 -3.441 0.00 0.00 -0.083 S ATOM 38 C LIG 1 -5.650 -2.149 -2.783 0.00 0.00 +0.075 A ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -5.143 -0.405 3.047 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -4.398 -1.444 3.687 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -3.328 2.067 -0.672 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -4.257 2.907 -1.368 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10