REMARK Name = BDB036439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.643 -1.850 -1.553 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.630 -1.415 -2.428 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.686 -1.626 -2.021 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -1.050 -2.214 -0.825 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -2.467 -2.236 -0.873 0.00 0.00 +0.192 A ATOM 6 N LIG 1 -2.924 -1.659 -1.987 0.00 0.00 -0.060 NA ATOM 7 C LIG 1 -0.035 -2.590 0.069 0.00 0.00 +0.141 A ATOM 8 O LIG 1 -1.805 -1.289 -2.713 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.306 -2.430 -0.317 0.00 0.00 +0.052 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.271 -2.775 0.122 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.841 -3.155 0.962 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -4.889 -2.392 0.323 0.00 0.00 +0.081 S ATOM 13 O LIG 1 -5.586 -2.837 -0.864 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.258 -2.910 1.627 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.897 -0.625 0.456 0.00 0.00 +0.191 A ATOM 16 C LIG 1 -5.766 0.160 -0.306 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -5.732 1.556 -0.191 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -4.814 2.173 0.656 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.949 1.395 1.423 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -4.010 -0.000 1.346 0.00 0.00 +0.150 A BRANCH 16 21 ATOM 21 O LIG 1 -6.742 -0.395 -1.086 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 -6.456 -0.226 -2.476 0.00 0.00 +0.277 C ENDBRANCH 16 21 BRANCH 20 23 ATOM 23 O LIG 1 -3.141 -0.729 2.121 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -3.580 -0.736 3.486 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 25 ATOM 25 C LIG 1 3.094 -1.657 -1.934 0.00 0.00 +0.178 C BRANCH 25 28 ATOM 26 C LIG 1 4.376 1.456 -0.595 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.088 0.115 -0.434 0.00 0.00 +0.113 A ATOM 28 N LIG 1 3.547 -0.310 -1.616 0.00 0.00 -0.267 N ATOM 29 N LIG 1 3.474 0.665 -2.544 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 3.973 1.734 -1.921 0.00 0.00 +0.139 A BRANCH 26 31 ATOM 31 C LIG 1 4.969 2.397 0.384 0.00 0.00 +0.146 C BRANCH 31 33 ATOM 32 C LIG 1 7.238 2.827 1.284 0.00 0.00 +0.400 C ATOM 33 N LIG 1 6.383 2.144 0.475 0.00 0.00 -0.277 N ATOM 34 H LIG 1 6.793 1.367 -0.024 0.00 0.00 +0.152 HD ATOM 35 O LIG 1 8.421 2.533 1.371 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 7.503 4.560 2.825 0.00 0.00 +0.282 C ATOM 37 O LIG 1 6.629 3.835 1.959 0.00 0.00 -0.454 OA ENDBRANCH 32 37 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 7 38 ATOM 38 O LIG 1 -0.354 -3.139 1.287 0.00 0.00 -0.433 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.041 -2.229 2.340 0.00 0.00 +0.541 C ATOM 40 F LIG 1 -0.713 -2.649 3.441 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.280 -2.330 2.626 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 12