REMARK Name = BDB021858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.325 -1.385 -1.918 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.068 -1.273 -1.850 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.542 -0.382 -0.917 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.120 -0.058 -0.238 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.795 -1.942 -2.582 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -3.588 1.175 0.774 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -2.519 0.276 1.212 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.377 -0.974 0.347 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -2.339 -0.624 -1.150 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.305 0.889 -1.404 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -3.464 1.554 -0.651 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -4.979 0.780 1.129 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.109 0.159 2.531 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.898 2.031 1.029 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -8.011 0.782 0.316 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.396 1.799 1.265 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 1.875 0.016 -0.690 0.00 0.00 +0.035 A ATOM 18 C LIG 1 2.115 0.841 0.415 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.408 1.289 0.709 0.00 0.00 +0.010 A ATOM 20 C LIG 1 4.498 0.931 -0.097 0.00 0.00 -0.018 A ATOM 21 C LIG 1 4.246 0.110 -1.206 0.00 0.00 +0.010 A ATOM 22 C LIG 1 2.951 -0.341 -1.501 0.00 0.00 +0.024 A BRANCH 20 23 ATOM 23 C LIG 1 5.858 1.402 0.208 0.00 0.00 -0.018 A ATOM 24 C LIG 1 6.426 1.202 1.477 0.00 0.00 +0.009 A ATOM 25 C LIG 1 7.720 1.649 1.771 0.00 0.00 +0.015 A ATOM 26 C LIG 1 8.476 2.309 0.796 0.00 0.00 +0.059 A ATOM 27 C LIG 1 7.922 2.515 -0.473 0.00 0.00 +0.015 A ATOM 28 C LIG 1 6.628 2.065 -0.761 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 C LIG 1 9.855 2.807 1.051 0.00 0.00 +0.339 C ATOM 30 O LIG 1 10.529 3.386 0.213 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 O LIG 1 10.239 2.526 2.322 0.00 0.00 -0.464 OA ATOM 32 C LIG 1 11.557 2.974 2.640 0.00 0.00 +0.280 C ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 33 ATOM 33 C LIG 1 -1.851 -2.429 -2.807 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.362 -3.627 -2.037 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -1.464 -4.471 -1.366 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -1.928 -5.568 -0.641 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.294 -5.836 -0.580 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.197 -5.007 -1.244 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.734 -3.908 -1.970 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10