REMARK Name = BDB055047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.547 1.217 0.511 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.667 1.367 1.156 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -0.781 2.737 1.351 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.913 3.257 1.993 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -2.911 2.376 2.427 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.795 0.994 2.224 0.00 0.00 -0.031 A ATOM 7 N LIG 1 0.308 3.394 0.854 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.655 0.468 1.585 0.00 0.00 +0.033 A ATOM 9 C LIG 1 1.099 2.478 0.349 0.00 0.00 +0.203 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.146 -1.982 -0.881 0.00 0.00 +0.075 C ATOM 11 C LIG 1 2.803 -0.729 -1.696 0.00 0.00 +0.015 C ATOM 12 C LIG 1 1.399 -0.208 -1.385 0.00 0.00 +0.026 C ATOM 13 C LIG 1 1.120 -0.072 0.126 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.322 -0.454 1.005 0.00 0.00 +0.026 C ATOM 15 C LIG 1 2.861 -1.832 0.624 0.00 0.00 +0.015 C BRANCH 10 18 ATOM 16 N LIG 1 5.556 -1.586 -0.639 0.00 0.00 -0.313 N ATOM 17 H LIG 1 5.289 -0.712 -0.211 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 4.584 -2.414 -1.157 0.00 0.00 +0.216 C ATOM 19 O LIG 1 4.835 -3.416 -1.819 0.00 0.00 -0.276 OA BRANCH 16 21 ATOM 20 C LIG 1 7.812 -1.215 0.221 0.00 0.00 +0.027 C ATOM 21 C LIG 1 6.972 -1.800 -0.909 0.00 0.00 +0.067 C ATOM 22 C LIG 1 7.358 -1.184 -2.252 0.00 0.00 +0.027 C ENDBRANCH 16 21 ENDBRANCH 10 18 ENDBRANCH 1 13 BRANCH 9 23 ATOM 23 N LIG 1 2.321 2.695 -0.249 0.00 0.00 -0.252 N ATOM 24 H LIG 1 2.826 1.904 -0.604 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 2.822 3.961 -0.477 0.00 0.00 +0.251 C ATOM 26 O LIG 1 2.287 5.042 -0.280 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 4.179 3.970 -1.086 0.00 0.00 +0.043 A ATOM 28 C LIG 1 5.165 3.064 -0.677 0.00 0.00 +0.051 A ATOM 29 C LIG 1 6.419 3.106 -1.280 0.00 0.00 +0.127 A ATOM 30 F LIG 1 7.356 2.232 -0.893 0.00 0.00 -0.205 F ATOM 31 C LIG 1 6.713 4.033 -2.270 0.00 0.00 +0.076 A ATOM 32 C LIG 1 5.733 4.940 -2.651 0.00 0.00 +0.127 A ATOM 33 F LIG 1 6.008 5.841 -3.601 0.00 0.00 -0.205 F ATOM 34 C LIG 1 4.470 4.923 -2.067 0.00 0.00 +0.051 A ENDBRANCH 25 27 ENDBRANCH 9 23 BRANCH 6 35 ATOM 35 C LIG 1 -3.883 0.057 2.719 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 -4.405 -0.834 1.669 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -5.121 -1.966 2.273 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -6.052 -2.652 1.274 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -7.191 -1.704 0.850 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -6.704 -0.236 0.838 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -5.191 -0.121 0.651 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -7.922 -2.150 -0.452 0.00 0.00 +0.063 C ATOM 43 C LIG 1 -7.089 -1.983 -1.728 0.00 0.00 +0.041 C ATOM 44 C LIG 1 -8.408 -3.602 -0.352 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 O LIG 1 -9.111 -1.356 -0.589 0.00 0.00 -0.389 OA ATOM 46 H LIG 1 -8.867 -0.490 -0.956 0.00 0.00 +0.210 HD ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9