REMARK Name = BDB052122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.155 -2.450 -1.484 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.585 -1.987 -2.688 0.00 0.00 -0.291 N ATOM 3 C LIG 1 -0.883 -1.967 -2.751 0.00 0.00 +0.132 C ATOM 4 C LIG 1 -1.244 -3.310 -3.369 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -0.179 -3.424 -4.454 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.051 -2.748 -3.845 0.00 0.00 +0.108 C ATOM 7 O LIG 1 0.922 -3.571 -1.037 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.560 -1.558 -1.462 0.00 0.00 +0.101 A ATOM 9 S LIG 1 -3.091 -2.201 -1.008 0.00 0.00 -0.061 S ATOM 10 C LIG 1 -3.122 -1.188 0.370 0.00 0.00 +0.090 A ATOM 11 C LIG 1 -1.974 -0.419 0.402 0.00 0.00 +0.095 A ATOM 12 N LIG 1 -1.091 -0.623 -0.650 0.00 0.00 -0.241 NA BRANCH 11 13 ATOM 13 C LIG 1 -1.676 0.570 1.431 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.673 1.964 1.146 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -1.337 2.864 2.188 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -1.320 4.248 1.943 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -1.637 4.760 0.684 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -1.977 3.894 -0.345 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -1.022 2.372 3.465 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.035 1.005 3.731 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.000 2.516 -0.117 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -1.361 0.107 2.719 0.00 0.00 +0.011 A ENDBRANCH 11 13 BRANCH 10 23 ATOM 23 C LIG 1 -4.209 -1.154 1.291 0.00 0.00 -0.055 C ATOM 24 C LIG 1 -5.133 -1.099 2.057 0.00 0.00 -0.068 C BRANCH 24 25 ATOM 25 C LIG 1 -6.250 -0.997 2.992 0.00 0.00 +0.244 C BRANCH 25 26 ATOM 26 O LIG 1 -6.680 -2.298 3.358 0.00 0.00 -0.383 OA ATOM 27 H LIG 1 -7.456 -2.183 3.929 0.00 0.00 +0.211 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 10 23 ENDBRANCH 3 8 BRANCH 1 28 ATOM 28 C LIG 1 2.233 -1.490 -0.920 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 2.674 -1.871 0.508 0.00 0.00 +0.023 C ATOM 30 C LIG 1 3.915 -1.081 0.955 0.00 0.00 +0.034 C ATOM 31 C LIG 1 4.306 -1.451 2.379 0.00 0.00 +0.160 C ATOM 32 O LIG 1 3.217 -1.247 3.279 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 2.086 -2.049 2.943 0.00 0.00 +0.160 C ATOM 34 C LIG 1 1.567 -1.694 1.558 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 2.446 0.895 -1.608 0.00 0.00 +0.230 C ATOM 36 N LIG 1 1.738 -0.120 -1.015 0.00 0.00 -0.302 N ATOM 37 H LIG 1 0.758 0.024 -0.764 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 3.613 0.765 -1.979 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 1.678 2.231 -1.719 0.00 0.00 +0.137 C ATOM 40 C LIG 1 0.528 2.116 -2.714 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 2.563 4.452 -1.311 0.00 0.00 +0.101 C ATOM 42 N LIG 1 2.596 3.294 -2.191 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 3.545 2.901 -2.187 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 1 28 TORSDOF 10