REMARK Name = BDB010874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.592 -1.286 0.349 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -3.195 -1.958 -0.879 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.671 -2.111 -0.925 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -1.033 -2.326 0.463 0.00 0.00 +0.073 C ATOM 5 O LIG 1 0.032 -3.293 0.317 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.299 -2.629 0.453 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.038 -1.138 0.383 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.351 -1.060 0.996 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -2.062 -2.884 1.443 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.248 -1.937 1.613 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.373 0.462 0.389 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.593 0.300 1.508 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.365 -0.272 1.518 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.848 -0.683 0.351 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.492 -0.493 -0.809 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.710 0.087 -0.763 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -10.018 3.878 0.726 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.489 2.547 1.339 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.322 1.638 1.614 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.724 1.137 0.337 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.819 0.481 -0.470 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -9.732 -0.614 -1.289 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -8.915 -1.191 -1.435 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -10.956 -0.868 -1.873 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -11.865 0.058 -1.360 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -13.210 -0.013 -1.772 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -13.593 -0.994 -2.694 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -12.662 -1.901 -3.194 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.325 -1.859 -2.790 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -11.145 0.880 -0.453 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.642 1.936 0.480 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -9.687 0.606 2.631 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -10.225 -0.794 2.283 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -10.490 -1.451 3.449 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -9.275 -1.530 1.654 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.050 -0.239 1.100 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.361 -0.179 0.428 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.002 1.139 0.680 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.394 1.273 0.016 0.00 0.00 +0.125 C ATOM 40 N LIG 1 6.291 0.181 0.468 0.00 0.00 -0.318 N ATOM 41 C LIG 1 7.631 0.407 0.087 0.00 0.00 +0.073 A ATOM 42 C LIG 1 8.076 1.718 -0.279 0.00 0.00 +0.142 A ATOM 43 O LIG 1 7.251 2.822 -0.318 0.00 0.00 -0.488 OA ATOM 44 C LIG 1 9.395 1.982 -0.660 0.00 0.00 +0.061 A ATOM 45 C LIG 1 10.279 0.928 -0.634 0.00 0.00 +0.045 A ATOM 46 C LIG 1 11.709 0.909 -0.958 0.00 0.00 +0.248 C ATOM 47 N LIG 1 12.151 -0.381 -0.729 0.00 0.00 -0.282 N ATOM 48 C LIG 1 11.074 -1.273 -0.330 0.00 0.00 +0.144 C ATOM 49 O LIG 1 12.343 1.858 -1.371 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.901 -0.355 -0.258 0.00 0.00 -0.016 A ATOM 51 C LIG 1 8.590 -0.626 0.108 0.00 0.00 +0.032 A ATOM 52 C LIG 1 5.702 -1.157 0.280 0.00 0.00 +0.121 C ATOM 53 C LIG 1 6.023 2.616 0.385 0.00 0.00 +0.252 C ATOM 54 C LIG 1 4.288 -1.231 0.912 0.00 0.00 +0.103 C BRANCH 47 55 ATOM 55 C LIG 1 13.504 -0.873 -0.961 0.00 0.00 +0.163 C ATOM 56 C LIG 1 13.878 -0.730 -2.438 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.293 -1.350 -3.327 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.866 0.170 -2.745 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.084 0.267 -3.727 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 15.523 1.036 -1.909 0.00 0.00 +0.219 C ATOM 61 O LIG 1 16.379 1.801 -2.347 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 15.139 1.017 -0.450 0.00 0.00 +0.098 C ATOM 63 C LIG 1 14.568 -0.321 -0.017 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 7