REMARK Name = BDB040842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -3.550 -1.602 2.643 0.00 0.00 -0.120 S ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 -6.858 0.241 -0.142 0.00 0.00 -0.282 N ATOM 3 C LIG 1 -6.553 -0.474 -1.289 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -7.121 -0.464 -2.363 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -5.383 -1.300 -0.977 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -5.067 -1.119 0.372 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -3.990 -1.789 0.931 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -3.261 -2.656 0.104 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -3.606 -2.818 -1.246 0.00 0.00 +0.125 A ATOM 10 F LIG 1 -2.882 -3.649 -2.008 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.676 -2.139 -1.812 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -6.054 -0.187 0.994 0.00 0.00 +0.145 C BRANCH 2 19 ATOM 13 O LIG 1 -11.979 2.210 -0.665 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -10.816 1.841 -0.526 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -10.524 0.578 -0.076 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -11.316 -0.026 0.094 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -9.292 0.062 0.257 0.00 0.00 +0.240 C ATOM 18 O LIG 1 -9.205 -1.045 0.785 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -8.092 0.999 0.046 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -8.380 1.995 -1.076 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -9.646 2.771 -0.748 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -2.380 -0.205 2.522 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 -1.084 -0.565 1.842 0.00 0.00 -0.037 A ATOM 24 C LIG 1 -0.144 -1.385 2.482 0.00 0.00 +0.005 A ATOM 25 C LIG 1 1.049 -1.731 1.844 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.324 -1.267 0.553 0.00 0.00 -0.046 A ATOM 27 C LIG 1 0.392 -0.441 -0.085 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -0.801 -0.094 0.552 0.00 0.00 +0.005 A BRANCH 26 29 ATOM 29 C LIG 1 2.621 -1.627 -0.132 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 3.727 -0.604 0.171 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 N LIG 1 4.964 -0.984 -0.514 0.00 0.00 -0.310 NA ATOM 32 H LIG 1 5.205 -1.944 -0.269 0.00 0.00 +0.122 HD BRANCH 31 33 ATOM 33 C LIG 1 6.130 -0.117 -0.279 0.00 0.00 +0.020 C ATOM 34 C LIG 1 5.867 1.369 -0.634 0.00 0.00 +0.025 C ATOM 35 C LIG 1 7.149 2.204 -0.458 0.00 0.00 -0.009 C ATOM 36 C LIG 1 7.623 2.101 1.002 0.00 0.00 +0.007 C ATOM 37 C LIG 1 7.922 0.635 1.358 0.00 0.00 -0.009 C ATOM 38 C LIG 1 9.014 0.098 0.420 0.00 0.00 +0.007 C ATOM 39 C LIG 1 8.543 0.192 -1.040 0.00 0.00 -0.009 C ATOM 40 C LIG 1 8.244 1.658 -1.387 0.00 0.00 +0.007 C ATOM 41 C LIG 1 6.641 -0.203 1.183 0.00 0.00 +0.025 C ATOM 42 C LIG 1 7.260 -0.639 -1.211 0.00 0.00 +0.025 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8