REMARK Name = BDB044641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 -0.587 -0.123 0.00 0.00 +0.110 C ATOM 2 C LIG 1 0.729 -0.641 -0.558 0.00 0.00 +0.104 C ATOM 3 C LIG 1 1.371 -1.916 0.003 0.00 0.00 +0.147 C ATOM 4 C LIG 1 2.879 -1.822 0.038 0.00 0.00 +0.046 C ATOM 5 C LIG 1 3.523 -0.639 0.073 0.00 0.00 +0.118 C ATOM 6 C LIG 1 2.767 0.597 0.102 0.00 0.00 +0.042 C ATOM 7 N LIG 1 0.957 -2.211 1.371 0.00 0.00 -0.264 NA ATOM 8 C LIG 1 -0.208 -1.825 1.740 0.00 0.00 +0.217 C ATOM 9 C LIG 1 1.456 0.628 -0.182 0.00 0.00 -0.010 C ATOM 10 N LIG 1 -1.117 -1.168 0.968 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.565 0.139 -0.962 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -1.120 0.614 -1.738 0.00 0.00 +0.153 HD BRANCH 11 16 ATOM 13 C LIG 1 -5.748 0.887 -0.858 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -4.900 1.583 -1.722 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -3.525 1.312 -1.742 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -2.957 0.338 -0.907 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -3.819 -0.349 -0.050 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -5.198 -0.084 -0.027 0.00 0.00 +0.025 A BRANCH 13 23 ATOM 19 O LIG 1 -7.971 0.060 0.941 0.00 0.00 -0.253 OA ATOM 20 C LIG 1 -8.111 0.762 -0.050 0.00 0.00 +0.304 C ATOM 21 N LIG 1 -9.343 1.242 -0.460 0.00 0.00 -0.296 N ATOM 22 H LIG 1 -9.437 1.367 -1.456 0.00 0.00 +0.151 HD ATOM 23 N LIG 1 -7.119 1.209 -0.896 0.00 0.00 -0.269 N ATOM 24 H LIG 1 -7.389 1.962 -1.509 0.00 0.00 +0.156 HD BRANCH 21 25 ATOM 25 C LIG 1 -10.559 0.868 0.254 0.00 0.00 +0.074 C ATOM 26 C LIG 1 -11.663 1.905 -0.007 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -13.080 1.355 0.176 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -13.121 0.189 1.153 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -12.248 -0.976 0.684 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -11.027 -0.539 -0.130 0.00 0.00 +0.022 C ENDBRANCH 21 25 ENDBRANCH 13 23 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 5 31 ATOM 31 O LIG 1 4.877 -0.429 0.135 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 5.723 -1.574 0.232 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 7.179 -1.111 0.305 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 7.613 -0.418 -0.989 0.00 0.00 +0.087 C BRANCH 34 35 ATOM 35 N LIG 1 8.994 0.060 -1.060 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 10.036 -0.959 -1.080 0.00 0.00 +0.085 C ATOM 37 C LIG 1 10.676 -1.257 0.279 0.00 0.00 +0.021 C ATOM 38 C LIG 1 11.112 0.012 1.017 0.00 0.00 +0.017 C ATOM 39 C LIG 1 9.923 0.979 1.096 0.00 0.00 +0.021 C ATOM 40 C LIG 1 9.299 1.252 -0.274 0.00 0.00 +0.085 C BRANCH 38 41 ATOM 41 C LIG 1 12.349 0.650 0.369 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 O LIG 1 12.792 1.766 1.131 0.00 0.00 -0.395 OA ATOM 43 H LIG 1 13.002 1.447 2.025 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11