REMARK Name = BDB036046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.283 0.211 1.358 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.730 0.670 -0.050 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.137 0.041 -0.231 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -2.568 -0.191 -1.650 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.906 0.168 -1.796 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.561 -0.024 -2.992 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -3.799 -0.539 -4.025 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -2.488 -0.877 -3.935 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -4.494 -0.810 -5.571 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -4.502 0.591 -0.585 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -5.159 1.355 -0.722 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -1.895 -0.705 -2.735 0.00 0.00 +0.118 A ATOM 13 C LIG 1 -3.333 0.912 0.263 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.957 -1.280 0.570 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.270 -0.816 1.787 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.740 -1.599 2.191 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.552 2.151 -0.338 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -0.040 2.554 -1.583 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.279 1.616 -2.489 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.171 3.900 -1.883 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 0.832 4.369 -3.401 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -0.136 4.878 -0.940 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.649 4.502 0.300 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.853 3.152 0.601 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.102 0.512 0.936 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.813 1.460 0.713 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.142 -0.398 1.329 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.335 -1.572 1.639 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.215 1.396 0.216 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.483 0.303 0.734 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.134 -0.899 1.011 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.505 -1.021 0.774 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.230 0.052 0.246 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.586 1.268 -0.023 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 7.686 -0.128 0.010 0.00 0.00 +0.242 C ATOM 36 O LIG 1 8.344 -0.945 0.640 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 8.259 0.629 -0.974 0.00 0.00 -0.325 N ATOM 38 H LIG 1 7.705 1.042 -1.711 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 9.212 0.378 -1.208 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 4.139 3.622 -0.651 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.477 2.536 -0.012 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.243 -2.082 0.870 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.111 -3.466 1.576 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.026 -4.339 0.928 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.468 -4.192 1.430 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.825 -3.326 3.081 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7