REMARK Name = BDB035721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.061 0.517 -1.104 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.144 0.746 -1.778 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.377 1.006 -2.944 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.220 0.623 -0.786 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.651 0.332 0.445 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.455 0.179 1.556 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.838 0.319 1.409 0.00 0.00 +0.025 A ATOM 8 C LIG 1 4.418 0.604 0.147 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 1.782 -0.173 3.097 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 3.586 0.765 -0.970 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.172 0.235 0.307 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.821 0.252 -1.377 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -2.497 0.260 -0.875 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.366 0.530 -1.671 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -1.579 0.808 -3.023 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.867 0.811 -3.558 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.965 0.536 -2.747 0.00 0.00 +0.005 A BRANCH 12 20 ATOM 18 C LIG 1 -6.176 -1.595 0.654 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.915 -1.347 -0.852 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -5.105 -0.056 -0.461 0.00 0.00 +0.056 C ATOM 21 C LIG 1 -4.909 -0.749 0.934 0.00 0.00 +0.023 C BRANCH 20 22 ATOM 22 C LIG 1 -6.019 1.243 -0.353 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.663 2.482 0.107 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.378 2.918 0.577 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.778 3.256 0.008 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.764 2.543 -0.484 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.286 1.276 -0.716 0.00 0.00 -0.134 NA ENDBRANCH 20 22 BRANCH 18 29 ATOM 28 C LIG 1 -7.342 -3.809 0.665 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -6.125 -3.035 1.145 0.00 0.00 +0.000 C ENDBRANCH 18 29 ENDBRANCH 12 20 ENDBRANCH 1 14 BRANCH 8 30 ATOM 30 C LIG 1 5.919 0.751 0.019 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 6.590 -0.464 0.479 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 6.317 -1.235 -0.130 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 8.051 -0.301 0.607 0.00 0.00 +0.017 C ATOM 34 C LIG 1 8.581 -1.587 1.309 0.00 0.00 +0.022 C ATOM 35 C LIG 1 8.370 -0.891 2.669 0.00 0.00 +0.004 C ATOM 36 C LIG 1 8.387 0.458 1.922 0.00 0.00 +0.022 C ATOM 37 C LIG 1 8.770 0.076 -0.672 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7