REMARK Name = BDB010873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.969 0.386 -0.216 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.060 -0.626 0.321 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -0.632 -0.081 0.308 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.212 0.408 -1.087 0.00 0.00 +0.073 C ATOM 5 O LIG 1 -0.080 -0.740 -1.954 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.316 -0.951 -2.250 0.00 0.00 +0.165 C ATOM 7 C LIG 1 2.101 -0.127 -1.246 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.174 1.060 -1.059 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -1.258 1.370 -1.660 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -2.675 0.801 -1.589 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -6.991 -0.197 0.646 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -5.975 -0.827 1.329 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -4.664 -0.668 1.053 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.322 0.135 0.030 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.249 0.760 -0.716 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.548 0.577 -0.404 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -10.750 -1.858 2.317 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.568 -1.620 0.807 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.115 -1.569 0.442 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.435 -0.373 1.039 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.292 0.858 0.889 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -8.900 2.148 1.139 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -7.973 2.444 1.415 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -9.960 3.006 0.936 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -11.072 2.230 0.598 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -12.300 2.876 0.357 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -12.371 4.271 0.453 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -11.244 5.020 0.787 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -10.016 4.401 1.037 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -10.641 0.877 0.591 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.393 -0.383 0.334 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -8.898 -1.687 -1.028 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -9.571 -2.854 -1.773 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -9.233 -4.042 -1.211 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -9.115 -2.888 -3.052 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 3.506 0.274 -1.703 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 4.406 -0.855 -2.014 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 4.664 -1.696 -0.835 0.00 0.00 +0.085 C ATOM 39 C LIG 1 5.656 -2.832 -1.126 0.00 0.00 +0.023 C ATOM 40 C LIG 1 6.979 -2.349 -1.751 0.00 0.00 +0.021 C ATOM 41 C LIG 1 6.627 -1.449 -2.950 0.00 0.00 +0.023 C ATOM 42 C LIG 1 5.671 -0.324 -2.553 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 7.998 -1.708 -0.810 0.00 0.00 -0.044 A ATOM 44 C LIG 1 7.777 -1.503 0.554 0.00 0.00 +0.006 A ATOM 45 C LIG 1 8.748 -0.896 1.362 0.00 0.00 +0.023 A ATOM 46 C LIG 1 9.996 -0.514 0.859 0.00 0.00 +0.028 A ATOM 47 C LIG 1 10.220 -0.717 -0.501 0.00 0.00 +0.023 A ATOM 48 C LIG 1 9.250 -1.320 -1.316 0.00 0.00 +0.006 A BRANCH 46 49 ATOM 49 N LIG 1 10.870 0.162 1.711 0.00 0.00 -0.333 N ATOM 50 H LIG 1 10.723 -0.116 2.688 0.00 0.00 +0.147 HD BRANCH 49 51 ATOM 51 C LIG 1 12.305 0.275 1.409 0.00 0.00 +0.158 C ATOM 52 C LIG 1 13.089 0.271 2.736 0.00 0.00 +0.239 C ATOM 53 O LIG 1 12.695 -0.325 3.740 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.275 0.961 2.756 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.791 0.929 3.624 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.841 1.691 1.742 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.947 2.206 1.877 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 14.073 1.746 0.446 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.579 1.590 0.679 0.00 0.00 +0.041 C ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 9