REMARK Name = BDB041104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.498 0.699 -1.446 0.00 0.00 -0.326 N ATOM 2 H LIG 1 0.145 1.420 -1.767 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.187 2.246 -2.214 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.769 1.296 -1.278 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.565 0.883 -0.273 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.790 1.428 -0.193 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.274 2.372 -1.020 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.455 2.751 -2.021 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.641 1.024 0.930 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.283 -0.235 1.037 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.044 -0.505 2.199 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.193 0.438 3.217 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.585 1.677 3.101 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.819 1.964 1.972 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -5.227 -1.352 -0.004 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.433 -0.916 -1.457 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -3.969 -2.208 0.150 0.00 0.00 +0.012 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.808 3.447 -4.227 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.304 2.610 -3.193 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.022 -0.063 -0.297 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 1.390 -0.613 -0.575 0.00 0.00 +0.009 C ATOM 22 C LIG 1 1.702 -1.754 0.411 0.00 0.00 +0.024 C ATOM 23 C LIG 1 3.203 -1.999 0.517 0.00 0.00 +0.108 C ATOM 24 N LIG 1 3.905 -0.809 1.041 0.00 0.00 -0.301 N ATOM 25 C LIG 1 3.208 0.475 0.823 0.00 0.00 +0.108 C ATOM 26 C LIG 1 2.471 0.485 -0.514 0.00 0.00 +0.024 C BRANCH 24 27 ATOM 27 C LIG 1 5.248 -0.780 0.801 0.00 0.00 +0.198 A ATOM 28 N LIG 1 6.129 -1.622 1.439 0.00 0.00 -0.321 N ATOM 29 C LIG 1 5.827 -2.565 2.487 0.00 0.00 +0.151 C ATOM 30 C LIG 1 7.388 -1.356 0.969 0.00 0.00 +0.120 A ATOM 31 C LIG 1 7.238 -0.316 0.070 0.00 0.00 +0.163 A ATOM 32 N LIG 1 5.897 0.033 -0.002 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 8.291 0.389 -0.731 0.00 0.00 +0.436 C ATOM 34 F LIG 1 8.398 1.704 -0.403 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.525 -0.155 -0.537 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.054 0.331 -2.069 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8