REMARK Name = BDB006488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.117 4.470 0.505 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.021 3.153 -0.185 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.989 2.102 -0.147 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.501 1.046 -0.919 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.220 -0.153 -1.073 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.462 -0.272 -0.439 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.979 0.777 0.323 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.732 1.441 -1.413 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.243 1.959 0.486 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.027 2.722 -0.986 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.287 3.432 -1.351 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.300 0.675 1.003 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.233 -0.144 0.400 0.00 0.00 -0.305 N ATOM 14 H LIG 1 5.073 -0.411 -0.563 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.527 1.320 2.020 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.605 -0.211 0.885 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.420 0.980 0.378 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.262 -1.512 0.494 0.00 0.00 +0.046 A ATOM 19 C LIG 1 7.178 -2.040 -0.794 0.00 0.00 +0.149 A ATOM 20 F LIG 1 6.470 -1.412 -1.744 0.00 0.00 -0.203 F ATOM 21 C LIG 1 7.827 -3.230 -1.097 0.00 0.00 +0.149 A ATOM 22 N LIG 1 8.562 -3.934 -0.205 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 8.645 -3.407 1.040 0.00 0.00 +0.149 A ATOM 24 C LIG 1 8.027 -2.223 1.419 0.00 0.00 +0.149 A ATOM 25 F LIG 1 8.181 -1.771 2.671 0.00 0.00 -0.203 F ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.568 0.633 -2.303 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -2.773 0.041 -1.610 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.044 0.173 -2.187 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.169 -0.386 -1.572 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.053 -1.098 -0.369 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -3.778 -1.244 0.195 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -2.652 -0.686 -0.418 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -6.237 -1.685 0.275 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.265 -0.913 0.852 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -8.416 -1.519 1.380 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -8.541 -2.906 1.372 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.525 -3.689 0.832 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.388 -3.085 0.286 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.205 0.559 0.923 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -8.073 1.326 0.552 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -6.091 0.978 1.546 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -6.157 1.954 1.549 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 8