REMARK Name = BDB044780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.196 -2.052 -0.926 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.497 -0.900 -1.327 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -1.748 -1.000 -1.962 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -2.307 -2.268 -2.168 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.628 -3.417 -1.759 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.382 -3.309 -1.139 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 1.819 -2.897 0.522 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.525 -1.986 -0.242 0.00 0.00 +0.250 C ATOM 9 N LIG 1 2.302 -0.895 -0.585 0.00 0.00 -0.252 N ATOM 10 H LIG 1 1.985 -0.267 -1.305 0.00 0.00 +0.158 HD BRANCH 9 11 ATOM 11 C LIG 1 3.532 -0.664 -0.016 0.00 0.00 +0.201 A ATOM 12 N LIG 1 4.284 0.418 -0.404 0.00 0.00 -0.326 N ATOM 13 H LIG 1 4.020 1.100 -1.096 0.00 0.00 +0.169 HD ATOM 14 C LIG 1 5.453 0.420 0.312 0.00 0.00 +0.068 A ATOM 15 C LIG 1 5.346 -0.698 1.129 0.00 0.00 +0.091 A ATOM 16 C LIG 1 6.389 -1.002 2.013 0.00 0.00 +0.030 A ATOM 17 C LIG 1 7.512 -0.163 2.044 0.00 0.00 +0.008 A ATOM 18 C LIG 1 7.605 0.960 1.206 0.00 0.00 -0.020 A ATOM 19 C LIG 1 6.558 1.275 0.320 0.00 0.00 +0.033 A ATOM 20 N LIG 1 4.158 -1.347 0.913 0.00 0.00 -0.214 NA BRANCH 18 21 ATOM 21 C LIG 1 8.812 1.861 1.274 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 8.491 3.063 1.961 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 7.720 2.879 2.526 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -2.497 0.247 -2.377 0.00 0.00 +0.182 C BRANCH 24 25 ATOM 25 N LIG 1 -3.133 0.910 -1.245 0.00 0.00 -0.225 N ATOM 26 C LIG 1 -2.461 1.923 -0.577 0.00 0.00 +0.268 A ATOM 27 O LIG 1 -1.353 2.359 -0.883 0.00 0.00 -0.266 OA ATOM 28 C LIG 1 -3.153 2.491 0.597 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -4.352 2.042 0.973 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -4.951 0.963 0.157 0.00 0.00 +0.093 A ATOM 31 N LIG 1 -4.372 0.430 -0.874 0.00 0.00 -0.168 NA BRANCH 30 32 ATOM 32 C LIG 1 -6.286 0.458 0.569 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -6.607 -0.874 0.325 0.00 0.00 +0.120 A ATOM 34 N LIG 1 -7.794 -1.441 0.655 0.00 0.00 -0.263 NA ATOM 35 C LIG 1 -8.707 -0.640 1.244 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -8.489 0.701 1.516 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -7.259 1.260 1.169 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 7