REMARK Name = BDB043357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -0.271 -0.543 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.151 -0.359 -0.677 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.809 0.825 -0.424 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.295 1.693 -0.495 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.770 -1.392 -0.933 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.263 0.943 -0.193 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.427 2.093 0.838 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.708 2.206 1.694 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.936 2.760 0.968 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.031 3.164 1.962 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.061 2.297 3.224 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.512 0.900 2.970 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.060 0.927 2.476 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.054 1.201 -1.505 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.338 2.172 -2.295 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.798 1.630 -2.909 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.370 -0.023 -2.402 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.172 -0.468 -3.047 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.709 -1.060 -2.411 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.064 -1.220 -1.736 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -6.391 -0.918 -1.024 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -7.457 -0.384 -1.980 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.906 -2.181 -0.325 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 0.953 -1.625 -0.406 0.00 0.00 -0.295 NA ATOM 25 H LIG 1 1.081 -2.075 -1.315 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 2.200 -1.716 0.385 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 3.427 -1.652 -0.553 0.00 0.00 +0.233 C ATOM 28 N LIG 1 4.551 -0.956 -0.116 0.00 0.00 -0.300 N ATOM 29 C LIG 1 5.701 -0.841 -1.014 0.00 0.00 +0.110 C ATOM 30 C LIG 1 6.340 0.541 -0.920 0.00 0.00 +0.050 C ATOM 31 C LIG 1 6.741 0.906 0.517 0.00 0.00 +0.121 C ATOM 32 C LIG 1 6.136 -0.041 1.555 0.00 0.00 +0.050 C ATOM 33 C LIG 1 4.693 -0.380 1.220 0.00 0.00 +0.110 C ATOM 34 O LIG 1 3.397 -2.217 -1.650 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 O LIG 1 8.162 0.841 0.671 0.00 0.00 -0.374 OA BRANCH 35 36 ATOM 36 C LIG 1 8.833 2.039 0.265 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C LIG 1 10.342 1.786 0.212 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 O LIG 1 10.716 0.913 -0.860 0.00 0.00 -0.381 OA ATOM 39 C LIG 1 10.788 1.565 -2.120 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 C LIG 1 2.256 -3.062 1.141 0.00 0.00 +0.063 C BRANCH 40 41 ATOM 41 C LIG 1 1.500 -3.026 2.452 0.00 0.00 -0.045 A ATOM 42 C LIG 1 0.099 -3.050 2.467 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -0.599 -2.992 3.674 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.097 -2.913 4.878 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.491 -2.891 4.876 0.00 0.00 +0.000 A ATOM 46 C LIG 1 2.190 -2.946 3.669 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 26 40 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 1.074 0.625 -1.598 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 1.254 0.083 -3.021 0.00 0.00 +0.002 C BRANCH 48 50 ATOM 49 C LIG 1 0.190 -0.548 -5.215 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -0.045 -0.252 -3.741 0.00 0.00 -0.003 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 22