REMARK Name = BDB053012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 BR LIG 1 4.645 3.347 4.148 0.00 0.00 -0.047 Br ATOM 2 C LIG 1 2.827 3.107 3.648 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.472 2.345 2.516 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.088 2.281 2.305 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.168 2.906 3.133 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -1.112 2.693 2.708 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -1.020 1.940 1.626 0.00 0.00 +0.141 A ATOM 8 N LIG 1 0.510 3.634 4.217 0.00 0.00 -0.233 NA ATOM 9 N LIG 1 0.305 1.679 1.355 0.00 0.00 -0.335 N ATOM 10 H LIG 1 0.651 1.139 0.579 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.842 3.704 4.433 0.00 0.00 +0.130 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 3.444 1.737 1.708 0.00 0.00 -0.325 N ATOM 13 C LIG 1 3.397 0.262 1.698 0.00 0.00 +0.120 C ATOM 14 C LIG 1 4.613 -0.303 0.927 0.00 0.00 +0.103 C ATOM 15 N LIG 1 4.709 0.237 -0.454 0.00 0.00 -0.295 NA ATOM 16 C LIG 1 4.773 1.718 -0.379 0.00 0.00 +0.103 C ATOM 17 C LIG 1 3.559 2.325 0.360 0.00 0.00 +0.120 C BRANCH 15 18 ATOM 18 C LIG 1 5.904 -0.279 -1.144 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 C LIG 1 5.798 -1.747 -1.486 0.00 0.00 -0.031 A ATOM 20 C LIG 1 4.781 -2.212 -2.327 0.00 0.00 +0.024 A ATOM 21 C LIG 1 4.723 -3.566 -2.616 0.00 0.00 +0.111 A ATOM 22 N LIG 1 5.596 -4.475 -2.135 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 6.572 -4.008 -1.328 0.00 0.00 +0.111 A ATOM 24 C LIG 1 6.714 -2.673 -0.980 0.00 0.00 +0.024 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 3 12 BRANCH 7 25 ATOM 25 C LIG 1 -2.147 1.455 0.819 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -1.984 0.584 -0.268 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -3.090 0.147 -1.010 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.384 0.568 -0.679 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -4.550 1.439 0.404 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.446 1.872 1.143 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 -5.580 0.109 -1.490 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -6.624 -0.535 -0.677 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -6.199 -1.835 -0.111 0.00 0.00 +0.113 C ATOM 34 C LIG 1 -6.125 -2.974 -1.142 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -7.367 -3.132 -1.839 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.759 -1.910 -2.474 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -7.858 -0.756 -1.462 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 7 25 TORSDOF 6