REMARK Name = BDB035528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.006 -1.032 -0.871 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.279 -1.448 -1.279 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.634 -2.376 -1.983 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.247 -0.523 -0.677 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.626 -0.525 -0.787 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.340 0.471 -0.107 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.634 1.438 0.654 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.231 1.424 0.755 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.553 0.420 0.071 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.088 0.141 -0.009 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.718 -1.659 -1.048 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.449 -1.123 -0.721 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.236 -1.625 -1.233 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.303 -2.712 -2.106 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.530 -3.268 -2.464 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.712 -2.746 -1.944 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 5.329 1.032 -0.853 0.00 0.00 +0.121 C ATOM 18 C LIG 1 5.122 0.199 0.433 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.114 -1.086 -0.462 0.00 0.00 +0.060 C ATOM 20 C LIG 1 5.964 -0.234 -1.474 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 5.940 -2.260 0.201 0.00 0.00 +0.144 A ATOM 22 N LIG 1 5.601 -2.995 1.304 0.00 0.00 -0.320 N ATOM 23 C LIG 1 4.409 -2.888 2.099 0.00 0.00 +0.151 C ATOM 24 C LIG 1 6.598 -3.905 1.470 0.00 0.00 +0.224 A ATOM 25 N LIG 1 7.495 -3.750 0.525 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 7.079 -2.716 -0.279 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 27 ATOM 27 O LIG 1 6.180 2.185 -0.702 0.00 0.00 -0.377 OA BRANCH 27 29 ATOM 28 C LIG 1 7.416 4.039 -1.563 0.00 0.00 +0.034 C ATOM 29 C LIG 1 6.486 2.892 -1.901 0.00 0.00 +0.157 C ENDBRANCH 27 29 ENDBRANCH 17 27 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.485 2.443 1.573 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.566 3.123 0.832 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.280 3.386 2.147 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.783 1.869 2.589 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.853 0.523 -0.186 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -6.428 0.405 1.152 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 -6.151 -0.500 1.533 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.861 0.697 1.313 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -8.744 0.358 0.086 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -9.416 1.739 0.274 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -8.156 2.195 1.048 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -8.364 0.175 2.655 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9