REMARK Name = BDB038308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.381 1.078 0.248 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.486 1.346 -0.803 0.00 0.00 +0.136 A ATOM 3 F LIG 1 -1.853 1.150 -2.079 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.186 1.795 -0.572 0.00 0.00 +0.087 A ATOM 5 C LIG 1 0.260 1.960 0.733 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -0.608 1.708 1.793 0.00 0.00 +0.166 A ATOM 7 F LIG 1 -0.206 1.899 3.058 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -1.913 1.268 1.561 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.677 -0.810 0.340 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -6.371 -0.099 -0.656 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -5.689 0.972 -1.246 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -4.424 1.352 -0.951 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -3.757 0.640 -0.021 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -4.351 -0.434 0.640 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -7.663 -0.498 -1.050 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -8.615 0.605 -1.315 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -10.074 0.040 -1.226 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -10.119 -1.402 -1.827 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -8.980 -1.661 -2.812 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -7.609 -1.490 -2.147 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 -10.493 -0.060 0.199 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 -11.206 -0.786 0.303 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -9.679 -0.415 0.729 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -11.075 0.973 -1.970 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 -11.105 2.406 -1.423 0.00 0.00 +0.371 C ATOM 26 F LIG 1 -9.929 3.039 -1.663 0.00 0.00 -0.206 F ATOM 27 F LIG 1 -12.048 3.104 -2.120 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 -10.793 0.981 -3.385 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 -11.300 1.725 -3.764 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -6.317 -1.963 1.081 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -8.029 -0.543 5.391 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -7.122 -1.129 4.491 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -5.908 -1.760 4.674 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -5.531 -2.115 3.465 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -6.426 -1.712 2.507 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -7.475 -1.112 3.150 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -8.602 -0.614 2.615 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -9.395 -0.087 3.572 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -9.183 -0.034 4.905 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -7.811 -0.480 6.760 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -7.123 -1.142 7.098 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -8.668 -0.372 7.286 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 1.518 2.460 0.902 0.00 0.00 -0.489 OA BRANCH 43 44 ATOM 44 C LIG 1 2.406 1.579 1.600 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 3.358 0.911 0.601 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 4.173 1.935 -0.194 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 4.929 1.356 -1.394 0.00 0.00 +0.002 C BRANCH 47 48 ATOM 48 C LIG 1 6.227 0.616 -1.061 0.00 0.00 +0.019 C BRANCH 48 49 ATOM 49 C LIG 1 6.043 -0.881 -0.793 0.00 0.00 +0.101 C BRANCH 49 50 ATOM 50 N LIG 1 7.339 -1.515 -0.532 0.00 0.00 -0.343 N ATOM 51 H LIG 1 7.846 -1.036 0.225 0.00 0.00 +0.146 HD BRANCH 50 52 ATOM 52 C LIG 1 8.184 -1.767 -1.618 0.00 0.00 +0.040 A ATOM 53 C LIG 1 9.521 -1.393 -1.611 0.00 0.00 +0.070 A ATOM 54 C LIG 1 10.294 -0.658 -0.607 0.00 0.00 +0.256 C ATOM 55 N LIG 1 11.559 -0.511 -1.106 0.00 0.00 -0.222 N ATOM 56 C LIG 1 11.691 -1.123 -2.322 0.00 0.00 +0.255 C ATOM 57 O LIG 1 12.677 -1.209 -3.029 0.00 0.00 -0.270 OA ATOM 58 O LIG 1 9.842 -0.271 0.455 0.00 0.00 -0.269 OA ATOM 59 C LIG 1 10.379 -1.667 -2.663 0.00 0.00 +0.051 A ATOM 60 C LIG 1 9.964 -2.337 -3.795 0.00 0.00 +0.014 A ATOM 61 C LIG 1 8.627 -2.735 -3.838 0.00 0.00 +0.003 A ATOM 62 C LIG 1 7.753 -2.457 -2.763 0.00 0.00 +0.024 A BRANCH 55 63 ATOM 63 C LIG 1 12.682 0.064 -0.381 0.00 0.00 +0.171 C ATOM 64 C LIG 1 13.121 -0.900 0.725 0.00 0.00 +0.240 C ATOM 65 O LIG 1 12.907 -2.111 0.704 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 13.848 -0.342 1.752 0.00 0.00 -0.255 N ATOM 67 H LIG 1 14.136 -0.979 2.483 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 14.088 0.990 1.988 0.00 0.00 +0.219 C ATOM 69 O LIG 1 14.674 1.357 3.002 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 13.647 1.956 0.913 0.00 0.00 +0.098 C ATOM 71 C LIG 1 12.403 1.449 0.198 0.00 0.00 +0.041 C ENDBRANCH 55 63 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 19