REMARK Name = BDB034806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.168 0.908 0.931 0.00 0.00 -0.287 N ATOM 2 C LIG 1 1.999 0.140 0.953 0.00 0.00 +0.070 A ATOM 3 C LIG 1 2.201 -0.973 0.136 0.00 0.00 +0.072 A ATOM 4 C LIG 1 1.225 -1.934 -0.043 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -0.013 -1.751 0.600 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -0.192 -0.622 1.436 0.00 0.00 +0.025 A ATOM 7 N LIG 1 3.489 -0.875 -0.412 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.810 0.340 1.614 0.00 0.00 +0.030 A ATOM 9 C LIG 1 4.103 0.301 0.070 0.00 0.00 +0.330 A ATOM 10 O LIG 1 5.212 0.723 -0.215 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -1.018 -2.730 0.439 0.00 0.00 -0.298 N ATOM 12 H LIG 1 -0.763 -3.465 -0.213 0.00 0.00 +0.154 HD BRANCH 11 13 ATOM 13 C LIG 1 -2.429 -2.561 0.446 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -3.244 -3.682 0.432 0.00 0.00 +0.099 A ATOM 15 CL LIG 1 -2.641 -5.290 0.355 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 -4.594 -3.442 0.465 0.00 0.00 +0.137 A ATOM 17 N LIG 1 -5.132 -2.207 0.507 0.00 0.00 -0.221 NA ATOM 18 C LIG 1 -4.293 -1.160 0.518 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -2.959 -1.320 0.492 0.00 0.00 -0.198 NA BRANCH 18 20 ATOM 20 N LIG 1 -4.824 0.139 0.514 0.00 0.00 -0.299 N ATOM 21 C LIG 1 -6.168 0.221 1.099 0.00 0.00 +0.117 C ATOM 22 C LIG 1 -6.803 1.579 0.795 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -7.312 1.656 -0.645 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -5.825 2.678 1.179 0.00 0.00 +0.257 C ATOM 25 F LIG 1 -6.345 3.894 0.866 0.00 0.00 -0.205 F ATOM 26 F LIG 1 -5.739 2.673 2.549 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -4.405 2.565 0.647 0.00 0.00 +0.073 C ATOM 28 C LIG 1 -4.249 2.918 -0.832 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -3.869 1.165 0.954 0.00 0.00 +0.117 C ENDBRANCH 18 20 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 30 ATOM 30 C LIG 1 3.369 2.179 1.590 0.00 0.00 +0.188 C BRANCH 30 31 ATOM 31 C LIG 1 3.161 3.390 0.660 0.00 0.00 +0.269 C BRANCH 31 33 ATOM 32 C LIG 1 3.624 5.709 0.546 0.00 0.00 +0.197 C ATOM 33 O LIG 1 3.612 4.552 1.368 0.00 0.00 -0.353 OA ENDBRANCH 31 33 BRANCH 31 34 ATOM 34 O LIG 1 1.767 3.519 0.361 0.00 0.00 -0.353 OA ATOM 35 C LIG 1 1.482 3.263 -1.006 0.00 0.00 +0.197 C ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 1 30 BRANCH 7 36 ATOM 36 C LIG 1 4.121 -1.839 -1.279 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 C LIG 1 4.813 -2.944 -0.480 0.00 0.00 +0.056 C BRANCH 37 38 ATOM 38 C LIG 1 5.470 -4.050 -1.327 0.00 0.00 +0.062 C ATOM 39 C LIG 1 4.446 -4.844 -2.141 0.00 0.00 +0.041 C ATOM 40 C LIG 1 6.567 -3.506 -2.241 0.00 0.00 +0.041 C BRANCH 38 41 ATOM 41 O LIG 1 6.106 -4.967 -0.427 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 5.435 -5.311 0.187 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 11