REMARK Name = BDB038969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.757 1.582 1.233 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.995 0.798 0.383 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.550 0.913 0.493 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.775 -0.159 -0.233 0.00 0.00 +0.002 A ATOM 5 C LIG 1 3.410 -1.139 -1.040 0.00 0.00 -0.022 A ATOM 6 C LIG 1 2.646 -2.140 -1.675 0.00 0.00 +0.057 A ATOM 7 C LIG 1 1.245 -2.169 -1.558 0.00 0.00 +0.047 A ATOM 8 C LIG 1 0.633 -1.178 -0.780 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.686 -0.905 -0.449 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.689 0.225 0.351 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.544 0.648 0.554 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.922 -1.126 -1.144 0.00 0.00 +0.056 C ATOM 13 C LIG 1 1.369 -0.196 -0.133 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.516 0.252 -0.861 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.293 2.240 2.157 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.897 0.896 0.954 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.857 2.416 0.682 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.640 3.200 1.728 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.048 3.019 3.132 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.381 1.648 3.339 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.002 0.566 2.457 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.146 3.250 4.157 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.870 2.377 4.610 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.288 4.551 4.500 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.656 5.151 4.061 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.904 2.329 1.799 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.085 1.542 0.934 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.828 -1.705 -0.908 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.644 -2.295 0.247 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.665 -0.945 -1.956 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.587 -1.846 -2.745 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.944 -1.946 -2.410 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.788 -2.793 -3.130 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.284 -3.547 -4.188 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.937 -3.454 -4.529 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.091 -2.607 -3.812 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 BRANCH 6 37 ATOM 37 C LIG 1 3.268 -3.170 -2.462 0.00 0.00 +0.100 C ATOM 38 N LIG 1 3.766 -3.999 -3.104 0.00 0.00 -0.191 NA ENDBRANCH 6 37 TORSDOF 8