REMARK Name = BDB016636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.237 0.429 -0.449 0.00 0.00 -0.273 NA ATOM 2 C LIG 1 -0.835 -0.987 -0.270 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -1.463 -1.761 0.870 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.130 -2.878 0.355 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.783 -3.793 1.154 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.755 -3.566 2.529 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.089 -2.452 3.070 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.554 -4.667 3.585 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.051 -2.897 -1.029 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.479 -3.579 -1.638 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.434 -1.538 2.237 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.341 -1.803 -1.515 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.159 -1.550 -2.696 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.722 -0.983 -0.189 0.00 0.00 +0.082 C ATOM 15 C LIG 1 1.084 0.347 -0.871 0.00 0.00 +0.141 C ATOM 16 N LIG 1 2.374 0.876 -0.489 0.00 0.00 -0.227 N ATOM 17 C LIG 1 2.558 1.933 0.366 0.00 0.00 +0.221 A ATOM 18 C LIG 1 3.914 2.116 0.383 0.00 0.00 +0.063 A ATOM 19 C LIG 1 4.490 1.117 -0.486 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.878 1.037 -0.673 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.594 2.019 0.049 0.00 0.00 +0.061 A ATOM 22 C LIG 1 5.982 2.990 0.916 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.590 3.084 1.118 0.00 0.00 +0.016 A ATOM 24 O LIG 1 1.553 2.585 0.957 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 0.297 1.895 0.969 0.00 0.00 +0.251 C ATOM 26 N LIG 1 3.506 0.375 -1.021 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 -0.045 1.282 -0.407 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 1.434 -2.242 -0.657 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.697 -3.263 0.272 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.323 -3.089 1.550 0.00 0.00 -0.204 F ATOM 31 C LIG 1 2.332 -4.447 -0.105 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 2.631 -5.687 1.052 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 2.723 -4.635 -1.427 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.473 -3.635 -2.366 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.833 -2.450 -1.986 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 1 41 ATOM 36 C LIG 1 -6.197 0.806 -0.783 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -4.894 1.155 -0.080 0.00 0.00 -0.010 C ATOM 38 C LIG 1 -4.344 2.537 -0.468 0.00 0.00 -0.010 C ATOM 39 C LIG 1 -4.765 3.619 0.519 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -2.817 2.366 -0.535 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -2.508 0.957 0.018 0.00 0.00 +0.059 C ATOM 42 C LIG 1 -3.760 0.191 -0.429 0.00 0.00 +0.022 C ENDBRANCH 1 41 BRANCH 21 43 ATOM 43 C LIG 1 8.067 2.010 -0.097 0.00 0.00 +0.337 C ATOM 44 O LIG 1 8.739 0.996 -0.042 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 8.571 3.239 -0.336 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 7.901 3.925 -0.515 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 21 43 TORSDOF 4