REMARK Name = BDB052483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.254 0.901 0.046 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.910 0.615 -0.029 0.00 0.00 -0.335 N ATOM 3 H LIG 1 1.489 -0.288 -0.183 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.199 1.773 0.145 0.00 0.00 +0.108 A ATOM 5 C LIG 1 2.173 2.737 0.328 0.00 0.00 +0.180 A ATOM 6 N LIG 1 1.894 4.039 0.542 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 0.570 4.314 0.567 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -0.469 3.394 0.388 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 -2.242 4.069 0.479 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -0.174 2.037 0.158 0.00 0.00 +0.073 A ATOM 11 N LIG 1 3.425 2.196 0.261 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 6.462 -1.929 -0.361 0.00 0.00 +0.120 A ATOM 13 C LIG 1 5.137 -2.363 -0.418 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.077 -1.458 -0.287 0.00 0.00 +0.015 A ATOM 15 C LIG 1 4.326 -0.093 -0.097 0.00 0.00 +0.018 A ATOM 16 C LIG 1 5.662 0.332 -0.040 0.00 0.00 +0.015 A ATOM 17 C LIG 1 6.722 -0.574 -0.171 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 8.761 -2.523 -0.444 0.00 0.00 +0.277 C ATOM 19 O LIG 1 7.395 -2.917 -0.504 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 20 ATOM 20 N LIG 1 -1.053 0.987 -0.049 0.00 0.00 -0.325 N ATOM 21 C LIG 1 -1.732 0.969 -1.355 0.00 0.00 +0.120 C ATOM 22 C LIG 1 -2.573 -0.322 -1.493 0.00 0.00 +0.103 C ATOM 23 N LIG 1 -3.560 -0.569 -0.414 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 -3.358 0.354 0.727 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -1.874 0.571 1.107 0.00 0.00 +0.120 C BRANCH 23 26 ATOM 26 C LIG 1 -4.939 -0.522 -0.922 0.00 0.00 +0.122 C BRANCH 26 27 ATOM 27 C LIG 1 -5.958 -1.023 0.057 0.00 0.00 +0.003 A ATOM 28 C LIG 1 -5.894 -2.285 0.616 0.00 0.00 +0.119 A ATOM 29 N LIG 1 -6.806 -2.770 1.482 0.00 0.00 -0.243 NA ATOM 30 C LIG 1 -7.816 -1.942 1.787 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -7.989 -0.700 1.309 0.00 0.00 -0.243 NA ATOM 32 C LIG 1 -7.048 -0.270 0.446 0.00 0.00 +0.119 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 10 20 TORSDOF 5