REMARK Name = BDB044592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.287 -0.042 -2.142 0.00 0.00 -0.278 NA ATOM 2 H LIG 1 -0.644 -0.117 -2.929 0.00 0.00 +0.125 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.970 -1.345 -1.980 0.00 0.00 +0.155 C BRANCH 3 4 ATOM 4 C LIG 1 -1.073 -2.546 -2.275 0.00 0.00 -0.023 A ATOM 5 C LIG 1 -0.612 -3.447 -1.304 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.224 -4.514 -1.648 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.616 -4.702 -2.970 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.171 -3.825 -3.952 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.664 -2.760 -3.608 0.00 0.00 +0.005 A ENDBRANCH 3 4 BRANCH 3 10 ATOM 10 C LIG 1 -2.884 -1.396 -0.738 0.00 0.00 +0.175 C ATOM 11 O LIG 1 -2.584 -1.941 0.331 0.00 0.00 -0.293 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.266 -0.730 -0.901 0.00 0.00 +0.144 C BRANCH 12 13 ATOM 13 N LIG 1 -4.654 -0.160 0.389 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.534 -0.785 1.180 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -4.449 1.181 0.653 0.00 0.00 +0.214 C ATOM 16 O LIG 1 -4.132 1.993 -0.210 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 -4.684 1.533 2.112 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 -4.412 3.008 2.445 0.00 0.00 -0.008 C ATOM 19 C LIG 1 -5.030 3.363 3.799 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -2.912 3.315 2.468 0.00 0.00 +0.008 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 21 ATOM 21 C LIG 1 -5.307 -1.739 -1.436 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -5.634 -2.870 -0.456 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -6.596 -1.018 -1.842 0.00 0.00 +0.009 C ENDBRANCH 12 21 ENDBRANCH 10 12 ENDBRANCH 3 10 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -0.543 0.509 -1.016 0.00 0.00 +0.192 C BRANCH 24 25 ATOM 25 O LIG 1 -1.468 0.923 -0.032 0.00 0.00 -0.377 OA ATOM 26 H LIG 1 -2.088 1.528 -0.487 0.00 0.00 +0.211 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 0.503 -0.400 -0.377 0.00 0.00 +0.143 C BRANCH 27 30 ATOM 28 N LIG 1 2.108 -0.333 1.432 0.00 0.00 -0.304 N ATOM 29 H LIG 1 2.076 -1.343 1.329 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 1.526 0.394 0.410 0.00 0.00 +0.217 C ATOM 31 O LIG 1 1.861 1.542 0.137 0.00 0.00 -0.276 OA BRANCH 28 32 ATOM 32 C LIG 1 3.287 0.182 2.115 0.00 0.00 +0.156 C ATOM 33 C LIG 1 3.311 -0.273 3.567 0.00 0.00 +0.038 C BRANCH 32 36 ATOM 34 N LIG 1 5.670 0.418 1.578 0.00 0.00 -0.314 N ATOM 35 H LIG 1 5.566 1.340 1.983 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.538 -0.348 1.387 0.00 0.00 +0.233 C ATOM 37 O LIG 1 4.531 -1.397 0.744 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 6.917 0.107 0.918 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 6.942 0.454 -0.574 0.00 0.00 +0.022 C BRANCH 39 41 ATOM 40 C LIG 1 5.412 2.493 -0.843 0.00 0.00 +0.007 C ATOM 41 C LIG 1 6.833 1.942 -0.964 0.00 0.00 -0.016 C ATOM 42 C LIG 1 7.819 2.830 -0.207 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 32 36 ENDBRANCH 28 32 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 17