REMARK Name = BDB051051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.813 1.537 -0.071 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.868 2.982 0.215 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.348 3.469 -0.539 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.397 3.139 1.074 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.633 0.753 1.263 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.656 1.153 2.191 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -3.479 1.247 1.676 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.609 -0.784 1.140 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -2.930 -1.573 1.235 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -3.345 -1.872 2.677 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 -4.941 -0.161 0.991 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -5.048 -0.249 1.994 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -4.024 -0.974 0.358 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -4.012 -1.132 -0.861 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -6.055 0.422 0.264 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.191 -0.583 0.075 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 -8.219 0.495 -1.994 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -8.438 0.030 -0.562 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.831 1.249 -1.233 0.00 0.00 +0.027 C BRANCH 19 20 ATOM 20 C LIG 1 0.720 1.463 -1.105 0.00 0.00 -0.033 C ATOM 21 C LIG 1 1.281 1.462 -2.550 0.00 0.00 +0.011 C ATOM 22 C LIG 1 1.070 2.819 -0.472 0.00 0.00 +0.011 C BRANCH 20 23 ATOM 23 C LIG 1 1.373 0.299 -0.305 0.00 0.00 +0.007 C BRANCH 23 24 ATOM 24 C LIG 1 2.909 0.288 -0.244 0.00 0.00 +0.005 C BRANCH 24 25 ATOM 25 C LIG 1 3.412 -0.872 0.622 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 4.918 -0.905 0.689 0.00 0.00 -0.047 A ATOM 27 C LIG 1 5.656 -1.629 -0.259 0.00 0.00 +0.012 A ATOM 28 C LIG 1 7.061 -1.656 -0.221 0.00 0.00 -0.018 A ATOM 29 C LIG 1 7.740 -0.937 0.788 0.00 0.00 -0.018 A ATOM 30 C LIG 1 9.143 -0.964 0.826 0.00 0.00 +0.008 A ATOM 31 C LIG 1 9.869 -1.691 -0.119 0.00 0.00 +0.001 A ATOM 32 C LIG 1 9.201 -2.399 -1.114 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.996 -0.209 1.730 0.00 0.00 +0.009 A ATOM 34 C LIG 1 7.806 -2.382 -1.165 0.00 0.00 +0.008 A ATOM 35 C LIG 1 5.600 -0.192 1.679 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 15