REMARK Name = BDB051332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 -0.639 0.583 0.00 0.00 +0.227 A ATOM 2 N LIG 1 0.888 0.372 1.455 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 2.023 0.804 1.990 0.00 0.00 +0.217 A ATOM 4 N LIG 1 3.232 0.290 1.748 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 3.333 -0.715 0.859 0.00 0.00 +0.130 A ATOM 6 C LIG 1 2.205 -1.229 0.254 0.00 0.00 +0.111 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 4.594 -1.286 0.582 0.00 0.00 -0.312 N ATOM 8 C LIG 1 5.668 -0.772 1.472 0.00 0.00 +0.125 C ATOM 9 C LIG 1 7.008 -1.493 1.192 0.00 0.00 +0.124 C ATOM 10 N LIG 1 7.391 -1.427 -0.240 0.00 0.00 -0.327 N ATOM 11 C LIG 1 6.306 -1.942 -1.114 0.00 0.00 +0.124 C ATOM 12 C LIG 1 4.971 -1.202 -0.853 0.00 0.00 +0.125 C BRANCH 10 13 ATOM 13 C LIG 1 8.150 -0.364 -0.732 0.00 0.00 +0.031 A ATOM 14 C LIG 1 8.434 0.795 0.006 0.00 0.00 +0.043 A ATOM 15 C LIG 1 9.213 1.829 -0.526 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 9.516 3.238 0.416 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 9.746 1.732 -1.806 0.00 0.00 +0.020 A ATOM 18 C LIG 1 9.506 0.586 -2.552 0.00 0.00 +0.003 A ATOM 19 C LIG 1 8.725 -0.444 -2.015 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 N LIG 1 1.940 1.835 2.904 0.00 0.00 -0.327 N ATOM 21 H LIG 1 1.010 1.856 3.300 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 2.718 1.787 3.546 0.00 0.00 +0.145 HD ENDBRANCH 3 20 BRANCH 1 23 ATOM 23 O LIG 1 -0.123 -1.196 -0.013 0.00 0.00 -0.438 OA BRANCH 23 27 ATOM 24 C LIG 1 -3.775 0.820 0.175 0.00 0.00 -0.043 A ATOM 25 C LIG 1 -2.672 1.428 -0.443 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -1.439 0.774 -0.502 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.296 -0.487 0.074 0.00 0.00 +0.130 A ATOM 28 C LIG 1 -2.388 -1.113 0.671 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -3.620 -0.458 0.729 0.00 0.00 +0.007 A BRANCH 24 30 ATOM 30 C LIG 1 -5.109 1.540 0.236 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 31 C LIG 1 -7.416 1.980 -0.705 0.00 0.00 +0.068 C ATOM 32 C LIG 1 -6.189 1.044 -0.759 0.00 0.00 +0.207 C BRANCH 32 33 ATOM 33 C LIG 1 -5.644 1.194 -2.191 0.00 0.00 +0.349 C ATOM 34 O LIG 1 -5.031 2.157 -2.632 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.956 0.176 -3.022 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -5.529 0.419 -3.869 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 O LIG 1 -6.470 -0.352 -0.520 0.00 0.00 -0.474 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.600 -0.663 0.175 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -7.654 -0.557 1.563 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -8.817 -0.932 2.239 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -9.910 -1.429 1.528 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -9.839 -1.564 0.141 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -8.677 -1.191 -0.534 0.00 0.00 +0.046 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 11