REMARK Name = BDB042116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.548 -1.114 -0.265 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.726 -2.136 -0.728 0.00 0.00 +0.251 C ATOM 3 O LIG 1 5.053 -3.082 -1.417 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.380 -1.856 -0.225 0.00 0.00 +0.077 A ATOM 5 C LIG 1 3.418 -0.643 0.461 0.00 0.00 -0.015 A ATOM 6 C LIG 1 2.270 -0.131 1.044 0.00 0.00 +0.011 A ATOM 7 C LIG 1 1.066 -0.855 0.926 0.00 0.00 -0.030 A ATOM 8 C LIG 1 1.055 -2.086 0.230 0.00 0.00 +0.044 A ATOM 9 C LIG 1 2.220 -2.586 -0.350 0.00 0.00 +0.136 A ATOM 10 F LIG 1 2.187 -3.753 -1.003 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.794 -0.070 0.416 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.276 1.240 -1.713 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.317 0.514 -1.469 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.223 0.485 -2.296 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.248 1.161 -3.049 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.958 0.080 -1.934 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.974 0.529 -2.515 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.902 -0.927 -0.772 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.875 -0.482 0.315 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.278 -0.399 -0.267 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.208 -0.329 1.563 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -0.507 1.060 1.168 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.012 1.137 -0.225 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.558 1.121 -0.402 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.230 0.413 0.693 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.934 1.051 1.986 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.507 1.657 2.073 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.661 0.088 0.498 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -4.891 -1.140 -0.392 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -3.864 -2.022 -0.724 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -4.016 -3.146 -1.466 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -5.263 -3.429 -1.891 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -6.365 -2.647 -1.598 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.176 -1.499 -0.832 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.535 1.300 0.144 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -6.269 1.952 1.151 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.069 3.057 0.852 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.150 3.527 -0.457 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.434 2.893 -1.468 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.633 1.788 -1.171 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6