REMARK Name = BDB027394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.086 0.684 -1.629 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.216 0.178 -1.490 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.407 -1.135 -1.924 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.557 -1.950 -2.424 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.813 -1.463 -2.505 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.101 -0.153 -2.132 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.834 -2.398 -3.023 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.178 -2.339 -2.608 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.120 -3.230 -3.118 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.392 -3.143 -2.704 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.752 -4.198 -4.042 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.664 -5.049 -4.532 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.434 -4.292 -4.465 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.485 -3.400 -3.954 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.230 0.983 -0.969 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.766 0.605 0.364 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.178 -0.075 0.366 0.00 0.00 +0.075 C ATOM 18 C LIG 1 4.116 0.641 -0.634 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.481 0.771 -2.019 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.169 1.543 -1.947 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.773 -0.040 1.794 0.00 0.00 +0.066 A ATOM 22 N LIG 1 4.004 -1.243 2.393 0.00 0.00 -0.219 NA ATOM 23 C LIG 1 4.522 -1.227 3.639 0.00 0.00 +0.255 A ATOM 24 F LIG 1 4.752 -2.409 4.232 0.00 0.00 -0.180 F ATOM 25 C LIG 1 4.831 -0.070 4.339 0.00 0.00 +0.171 A ATOM 26 C LIG 1 4.598 1.149 3.730 0.00 0.00 +0.052 A ATOM 27 C LIG 1 4.062 1.169 2.441 0.00 0.00 +0.029 A BRANCH 25 28 ATOM 28 O LIG 1 5.356 -0.089 5.598 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 5.436 -1.023 5.871 0.00 0.00 +0.292 HD ENDBRANCH 25 28 ENDBRANCH 17 21 BRANCH 17 30 ATOM 30 N LIG 1 3.074 -1.493 -0.087 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 2.502 -1.984 0.609 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 3.996 -1.918 0.049 0.00 0.00 +0.119 HD ENDBRANCH 17 30 ENDBRANCH 2 15 BRANCH 1 33 ATOM 33 C LIG 1 -1.442 2.100 -1.248 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -3.811 1.983 2.977 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.742 2.246 2.103 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.499 2.819 2.297 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -0.943 2.814 1.104 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.747 2.227 0.163 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -2.918 1.877 0.778 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -4.004 1.303 0.231 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -4.955 1.089 1.165 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -4.918 1.383 2.484 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -3.782 2.295 4.331 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -4.436 1.733 4.861 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -2.843 2.400 4.699 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8