REMARK Name = BDB054566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 0.792 -2.130 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -1.534 0.480 -0.722 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -2.521 0.641 0.238 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -2.255 0.394 1.501 0.00 0.00 +0.167 A ATOM 5 C LIG 1 -0.913 -0.046 1.855 0.00 0.00 +0.179 A ATOM 6 N LIG 1 0.043 -0.199 0.882 0.00 0.00 -0.295 N ATOM 7 C LIG 1 1.186 -0.621 1.525 0.00 0.00 +0.076 A ATOM 8 C LIG 1 0.831 -0.691 2.863 0.00 0.00 +0.140 A ATOM 9 N LIG 1 -0.478 -0.332 3.063 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.282 0.073 -0.433 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 2.589 -0.963 0.960 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.014 -0.928 -0.346 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.327 -1.316 -0.329 0.00 0.00 -0.262 N ATOM 14 N LIG 1 4.786 -1.596 0.910 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 3.721 -1.386 1.689 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 5.212 -1.453 -1.470 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 6.163 -0.284 -1.599 0.00 0.00 +0.235 C ATOM 18 N LIG 1 6.856 0.040 -0.456 0.00 0.00 -0.310 N ATOM 19 H LIG 1 6.665 -0.493 0.392 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.335 0.287 -2.675 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 7.884 1.052 -0.420 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 9.251 0.423 -0.495 0.00 0.00 -0.030 A ATOM 23 C LIG 1 9.954 0.089 0.673 0.00 0.00 +0.017 A ATOM 24 C LIG 1 11.218 -0.521 0.606 0.00 0.00 +0.055 A ATOM 25 C LIG 1 11.777 -0.789 -0.652 0.00 0.00 +0.012 A ATOM 26 C LIG 1 11.080 -0.472 -1.818 0.00 0.00 +0.001 A ATOM 27 C LIG 1 9.822 0.125 -1.739 0.00 0.00 +0.005 A BRANCH 24 28 ATOM 28 C LIG 1 11.973 -0.850 1.870 0.00 0.00 +0.417 C ATOM 29 F LIG 1 12.657 0.222 2.357 0.00 0.00 -0.166 F ATOM 30 F LIG 1 12.895 -1.840 1.708 0.00 0.00 -0.166 F ATOM 31 F LIG 1 11.159 -1.264 2.882 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 32 ATOM 32 N LIG 1 -3.189 0.532 2.511 0.00 0.00 -0.290 N ATOM 33 H LIG 1 -2.809 0.292 3.425 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.490 0.907 2.463 0.00 0.00 +0.091 A ATOM 35 S LIG 1 -5.464 0.981 3.877 0.00 0.00 +0.027 S ATOM 36 N LIG 1 -6.850 1.484 3.131 0.00 0.00 -0.212 NA ATOM 37 C LIG 1 -6.626 1.583 1.818 0.00 0.00 +0.066 A ATOM 38 C LIG 1 -5.285 1.285 1.399 0.00 0.00 +0.057 A BRANCH 37 39 ATOM 39 C LIG 1 -7.743 2.024 0.905 0.00 0.00 +0.140 C BRANCH 39 40 ATOM 40 N LIG 1 -8.579 0.890 0.461 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 -7.831 -0.073 -0.365 0.00 0.00 +0.088 C ATOM 42 C LIG 1 -8.752 -0.938 -1.240 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -7.962 -2.017 -1.979 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -9.532 -0.060 -2.230 0.00 0.00 +0.006 C ATOM 45 C LIG 1 -9.799 1.341 -1.680 0.00 0.00 +0.016 C ATOM 46 C LIG 1 -9.831 1.349 -0.154 0.00 0.00 +0.085 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 10