REMARK Name = BDB048429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.313 0.803 0.085 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.212 -0.020 -0.156 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.876 0.438 -0.923 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -0.831 1.732 -1.457 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.264 2.560 -1.213 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.328 2.096 -0.440 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.419 0.472 0.818 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.549 -0.893 1.220 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.895 -1.091 1.917 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.861 -3.019 -0.691 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.426 -1.817 -0.056 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.063 -1.002 0.996 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.006 -0.009 1.149 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.879 -0.232 0.185 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.585 -1.326 -0.587 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.089 0.511 -0.155 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.923 0.131 -1.218 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.076 0.862 -1.519 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.409 1.983 -0.762 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.592 2.375 0.296 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.440 1.643 0.597 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -2.066 -0.469 -1.168 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -3.251 -0.270 -0.307 0.00 0.00 -0.288 NA BRANCH 23 24 ATOM 24 C LIG 1 -2.959 -0.304 1.146 0.00 0.00 +0.205 C BRANCH 24 25 ATOM 25 C LIG 1 -2.433 -1.647 1.646 0.00 0.00 +0.319 C ATOM 26 O LIG 1 -2.007 -2.597 1.012 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.443 -1.708 2.999 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -2.105 -2.608 3.192 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 -3.998 0.942 -0.679 0.00 0.00 +0.085 C BRANCH 29 30 ATOM 30 C LIG 1 -5.464 0.946 -0.218 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 -6.252 -0.260 -0.738 0.00 0.00 +0.036 C BRANCH 31 32 ATOM 32 C LIG 1 -7.707 -0.179 -0.343 0.00 0.00 -0.047 A ATOM 33 C LIG 1 -8.137 -0.696 0.886 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -9.479 -0.606 1.261 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -10.400 0.006 0.414 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.981 0.529 -0.808 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.640 0.439 -1.185 0.00 0.00 +0.003 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 14