REMARK Name = BDB053983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.176 0.935 0.953 0.00 0.00 +0.243 C ATOM 2 N LIG 1 5.806 0.789 1.136 0.00 0.00 -0.280 N ATOM 3 C LIG 1 5.353 0.518 2.514 0.00 0.00 +0.189 C ATOM 4 C LIG 1 3.973 1.122 2.782 0.00 0.00 +0.069 C ATOM 5 C LIG 1 2.975 0.747 1.720 0.00 0.00 -0.040 A ATOM 6 C LIG 1 3.416 0.439 0.426 0.00 0.00 -0.023 A ATOM 7 C LIG 1 2.466 0.113 -0.556 0.00 0.00 +0.051 A ATOM 8 C LIG 1 1.098 0.103 -0.269 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.670 0.425 1.016 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.604 0.750 2.005 0.00 0.00 +0.007 A ATOM 11 C LIG 1 4.879 0.449 0.054 0.00 0.00 +0.144 C ATOM 12 O LIG 1 7.957 1.041 1.899 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 8.995 1.188 -0.655 0.00 0.00 +0.192 C ATOM 14 C LIG 1 7.693 0.971 -0.441 0.00 0.00 +0.105 C BRANCH 13 15 ATOM 15 O LIG 1 9.516 1.218 -1.922 0.00 0.00 -0.500 OA BRANCH 15 17 ATOM 16 C LIG 1 11.823 0.478 -1.756 0.00 0.00 +0.048 C ATOM 17 C LIG 1 10.880 1.649 -1.977 0.00 0.00 +0.225 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 5.378 -0.986 2.813 0.00 0.00 +0.326 C ATOM 19 O LIG 1 5.601 -1.897 2.029 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 5.129 -1.269 4.111 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 5.207 -2.246 4.150 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.297 -0.230 -1.327 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.113 -0.255 -1.091 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -1.802 -0.657 -2.393 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -3.280 -0.607 -2.287 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -4.182 0.188 -2.953 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -4.082 1.246 -3.972 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -5.429 -0.138 -2.511 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 -5.244 -1.142 -1.575 0.00 0.00 +0.220 A ATOM 30 N LIG 1 -3.958 -1.434 -1.422 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -6.310 -1.769 -0.871 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -7.593 -1.427 -1.065 0.00 0.00 -0.022 C BRANCH 32 33 ATOM 33 C LIG 1 -8.742 -2.068 -0.339 0.00 0.00 +0.027 C BRANCH 33 34 ATOM 34 C LIG 1 -9.575 -1.065 0.469 0.00 0.00 +0.007 C BRANCH 34 35 ATOM 35 C LIG 1 -8.820 -0.331 1.595 0.00 0.00 -0.017 C ATOM 36 C LIG 1 -8.274 -1.291 2.652 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -9.749 0.691 2.257 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 13