REMARK Name = BDB040895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.954 1.336 -0.573 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.642 0.116 -0.473 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.016 -1.118 -0.418 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.043 -2.079 -0.349 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.241 -1.497 -0.355 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -1.923 -3.555 -0.283 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.458 -1.289 -0.476 0.00 0.00 +0.083 C ATOM 8 C LIG 1 1.081 -0.063 -1.160 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.994 -0.165 -0.372 0.00 0.00 -0.247 N ATOM 10 C LIG 1 0.452 1.272 -0.691 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.178 2.261 -0.520 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.933 -1.567 0.948 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.679 -0.708 2.034 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.169 -1.004 3.308 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.922 -2.154 3.507 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.393 -2.432 4.729 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.196 -3.015 2.454 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.706 -2.722 1.181 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.152 0.724 -0.379 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -5.339 0.236 0.488 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -6.676 0.882 0.104 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -6.494 2.236 -0.566 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.668 2.130 -1.848 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -4.614 1.020 -1.810 0.00 0.00 +0.027 C ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.537 0.025 -1.022 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.899 0.926 -0.724 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.377 -0.904 -1.585 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.970 -1.881 -2.205 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.836 -0.661 -1.426 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.353 0.039 -0.326 0.00 0.00 +0.016 A ATOM 31 C LIG 1 6.734 0.251 -0.206 0.00 0.00 -0.050 A ATOM 32 C LIG 1 7.290 0.968 0.989 0.00 0.00 +0.044 C ATOM 33 C LIG 1 7.593 -0.272 -1.181 0.00 0.00 +0.003 A ATOM 34 C LIG 1 7.082 -0.982 -2.269 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.707 -1.180 -2.390 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.637 3.037 1.090 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.516 2.668 -0.382 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5