REMARK Name = BDB052486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.027 -3.832 -0.021 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -0.663 -3.459 0.149 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.294 -4.447 0.327 0.00 0.00 +0.160 A ATOM 4 N LIG 1 1.478 -3.789 0.471 0.00 0.00 -0.323 N ATOM 5 H LIG 1 2.366 -4.242 0.607 0.00 0.00 +0.169 HD ATOM 6 C LIG 1 1.242 -2.437 0.389 0.00 0.00 +0.140 A ATOM 7 N LIG 1 0.135 -5.778 0.359 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -1.160 -6.123 0.165 0.00 0.00 +0.130 A ATOM 9 N LIG 1 -0.050 -2.220 0.195 0.00 0.00 -0.224 NA ATOM 10 C LIG 1 -2.229 -5.240 -0.024 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 -3.924 -6.037 -0.381 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -4.815 -0.533 0.360 0.00 0.00 -0.295 NA ATOM 13 C LIG 1 -4.061 -0.757 -0.900 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -2.765 -1.587 -0.736 0.00 0.00 +0.120 C ATOM 15 N LIG 1 -3.090 -2.923 -0.199 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.121 -2.922 0.866 0.00 0.00 +0.120 C ATOM 17 C LIG 1 -4.399 -1.498 1.403 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 -4.680 0.843 0.862 0.00 0.00 +0.119 C BRANCH 18 23 ATOM 19 CL LIG 1 -7.564 4.963 -2.483 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.742 3.786 -1.534 0.00 0.00 +0.041 A ATOM 21 C LIG 1 -5.410 3.989 -1.181 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.741 3.034 -0.410 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -5.400 1.867 0.006 0.00 0.00 -0.033 A ATOM 24 C LIG 1 -6.745 1.684 -0.351 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -7.414 2.637 -1.122 0.00 0.00 +0.020 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 6 26 ATOM 26 C LIG 1 2.279 -1.402 0.498 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.616 -1.698 0.792 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.570 -0.677 0.884 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.212 0.662 0.680 0.00 0.00 -0.033 A ATOM 30 C LIG 1 2.876 0.963 0.394 0.00 0.00 +0.005 A ATOM 31 C LIG 1 1.924 -0.059 0.304 0.00 0.00 +0.012 A BRANCH 29 32 ATOM 32 C LIG 1 5.246 1.764 0.792 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 6.407 1.561 -0.091 0.00 0.00 -0.294 NA ATOM 34 C LIG 1 7.491 2.519 0.221 0.00 0.00 +0.113 C ATOM 35 C LIG 1 7.216 3.956 -0.255 0.00 0.00 +0.175 C ATOM 36 O LIG 1 6.929 3.997 -1.657 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 5.819 3.149 -1.977 0.00 0.00 +0.175 C ATOM 38 C LIG 1 6.069 1.700 -1.526 0.00 0.00 +0.113 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 6 26 TORSDOF 6