REMARK Name = BDB044560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.053 -0.166 0.114 0.00 0.00 +0.061 A ATOM 2 C LIG 1 7.633 0.497 1.274 0.00 0.00 +0.039 A ATOM 3 C LIG 1 6.273 0.553 1.519 0.00 0.00 +0.042 A ATOM 4 N LIG 1 5.670 1.125 2.634 0.00 0.00 -0.281 N ATOM 5 H LIG 1 6.148 1.560 3.409 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 4.298 0.974 2.595 0.00 0.00 +0.251 C ATOM 7 C LIG 1 4.002 0.274 1.286 0.00 0.00 +0.068 C ATOM 8 C LIG 1 2.721 0.051 0.909 0.00 0.00 +0.051 C ATOM 9 O LIG 1 3.497 1.332 3.439 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 5.311 -0.003 0.663 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.725 -0.685 -0.467 0.00 0.00 +0.011 A ATOM 12 C LIG 1 7.098 -0.758 -0.743 0.00 0.00 +0.016 A ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 2.435 -0.613 -0.387 0.00 0.00 -0.003 A ATOM 14 C LIG 1 2.637 0.053 -1.607 0.00 0.00 +0.010 A ATOM 15 C LIG 1 2.354 -0.584 -2.817 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.867 -1.890 -2.819 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.656 -2.558 -1.614 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.935 -1.922 -0.403 0.00 0.00 +0.010 A ENDBRANCH 8 13 BRANCH 1 19 ATOM 19 C LIG 1 9.490 -0.288 -0.252 0.00 0.00 +0.339 C ATOM 20 O LIG 1 9.885 -0.889 -1.239 0.00 0.00 -0.245 OA BRANCH 19 22 ATOM 21 C LIG 1 11.669 0.283 0.365 0.00 0.00 +0.280 C ATOM 22 O LIG 1 10.270 0.356 0.651 0.00 0.00 -0.464 OA ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 8 23 ATOM 23 N LIG 1 1.622 0.292 1.736 0.00 0.00 -0.313 N ATOM 24 H LIG 1 1.888 0.693 2.644 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 0.317 0.693 1.385 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -0.733 0.359 2.246 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -2.051 0.739 1.967 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -2.357 1.468 0.814 0.00 0.00 +0.036 A ATOM 29 C LIG 1 -1.300 1.845 -0.023 0.00 0.00 +0.025 A ATOM 30 C LIG 1 0.018 1.457 0.258 0.00 0.00 +0.025 A BRANCH 28 31 ATOM 31 N LIG 1 -3.691 1.890 0.532 0.00 0.00 -0.273 N ATOM 32 C LIG 1 -4.851 1.149 0.794 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -5.962 1.692 0.831 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -3.861 3.231 -0.023 0.00 0.00 +0.138 C BRANCH 32 35 ATOM 35 C LIG 1 -4.707 -0.386 0.948 0.00 0.00 +0.181 C BRANCH 35 36 ATOM 36 N LIG 1 -5.808 -1.169 0.349 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 -5.931 -0.989 -1.103 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -7.161 -1.730 -1.680 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.454 -1.394 -1.050 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -9.370 -0.752 -1.985 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -8.274 -0.566 0.159 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -7.098 -1.038 1.048 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 8 23 TORSDOF 8