REMARK Name = BDB004357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 1.757 -0.980 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.092 1.738 -1.396 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.882 1.475 -0.104 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.046 2.471 0.036 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.209 1.879 0.830 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.730 0.701 0.131 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.767 -0.169 -0.551 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.365 0.022 0.018 0.00 0.00 +0.054 C ATOM 9 O LIG 1 0.047 1.708 0.980 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 1.273 2.235 0.455 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.047 0.287 0.292 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.861 0.757 1.333 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.192 0.343 1.486 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.773 -0.566 0.594 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -6.975 -1.045 -0.450 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.646 -0.620 -0.595 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.231 -0.983 0.781 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.265 -0.196 -0.066 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.277 -0.749 -1.493 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.670 -2.127 -1.540 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.132 -2.937 -0.577 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -10.335 -4.307 -0.763 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -9.842 -5.210 0.172 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -9.153 -4.767 1.294 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -8.956 -3.400 1.487 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.448 -2.470 0.554 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.162 1.317 0.027 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.273 2.060 -0.763 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.202 3.450 -0.643 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.019 4.117 0.265 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.904 3.394 1.060 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.972 2.005 0.945 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -10.016 -6.554 0.023 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -10.537 -6.709 -0.782 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.033 0.371 -1.104 0.00 0.00 +0.090 C BRANCH 35 39 ATOM 36 C LIG 1 6.263 -0.431 -1.279 0.00 0.00 +0.024 C ATOM 37 C LIG 1 5.388 -1.173 -0.262 0.00 0.00 +0.023 C ATOM 38 C LIG 1 3.912 -1.062 -0.642 0.00 0.00 +0.085 C ATOM 39 N LIG 1 3.472 0.343 -0.759 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 4.288 1.063 -1.752 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.779 1.018 -1.405 0.00 0.00 +0.023 C BRANCH 36 46 ATOM 42 C LIG 1 10.518 -0.763 -0.359 0.00 0.00 +0.030 A ATOM 43 C LIG 1 9.986 -1.232 -1.566 0.00 0.00 +0.061 A ATOM 44 C LIG 1 8.624 -1.122 -1.846 0.00 0.00 +0.129 A ATOM 45 F LIG 1 8.173 -1.607 -3.012 0.00 0.00 -0.205 F ATOM 46 C LIG 1 7.738 -0.523 -0.949 0.00 0.00 -0.009 A ATOM 47 C LIG 1 8.270 -0.015 0.242 0.00 0.00 +0.008 A ATOM 48 C LIG 1 9.640 -0.124 0.523 0.00 0.00 +0.023 A BRANCH 42 49 ATOM 49 N LIG 1 11.903 -0.857 -0.174 0.00 0.00 -0.333 N ATOM 50 H LIG 1 12.244 -1.719 -0.607 0.00 0.00 +0.147 HD BRANCH 49 57 ATOM 51 O LIG 1 16.292 0.828 0.225 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.177 0.436 0.557 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.991 -0.839 1.021 0.00 0.00 -0.255 N ATOM 54 H LIG 1 15.817 -1.423 1.038 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.799 -1.483 1.244 0.00 0.00 +0.239 C ATOM 56 O LIG 1 13.775 -2.702 1.411 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.513 -0.641 1.150 0.00 0.00 +0.158 C ATOM 58 C LIG 1 12.848 0.835 1.371 0.00 0.00 +0.041 C ATOM 59 C LIG 1 13.945 1.294 0.421 0.00 0.00 +0.098 C ENDBRANCH 49 57 ENDBRANCH 42 49 ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9