REMARK Name = BDB034132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.524 0.913 2.008 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -3.344 2.315 2.128 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -2.058 2.871 2.152 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.933 2.052 2.090 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.094 0.671 1.984 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.375 0.106 1.968 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.086 -0.224 1.956 0.00 0.00 +0.247 C ATOM 8 N LIG 1 1.120 0.050 1.049 0.00 0.00 -0.297 N ATOM 9 C LIG 1 0.843 0.613 -0.275 0.00 0.00 +0.111 C ATOM 10 C LIG 1 2.067 1.302 -0.855 0.00 0.00 +0.063 C ATOM 11 C LIG 1 3.269 0.355 -0.875 0.00 0.00 +0.176 C ATOM 12 C LIG 1 3.530 -0.168 0.540 0.00 0.00 +0.063 C ATOM 13 C LIG 1 2.287 -0.825 1.122 0.00 0.00 +0.111 C ATOM 14 O LIG 1 0.115 -1.158 2.754 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 O LIG 1 4.409 1.111 -1.325 0.00 0.00 -0.487 OA BRANCH 15 16 ATOM 16 C LIG 1 5.232 0.367 -2.133 0.00 0.00 +0.141 A ATOM 17 C LIG 1 4.991 0.205 -3.494 0.00 0.00 +0.083 A ATOM 18 CL LIG 1 3.626 0.907 -4.277 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 5.878 -0.551 -4.250 0.00 0.00 +0.025 A ATOM 20 C LIG 1 7.013 -1.115 -3.649 0.00 0.00 +0.025 A ATOM 21 C LIG 1 7.320 -0.924 -2.290 0.00 0.00 +0.033 A ATOM 22 C LIG 1 6.388 -0.174 -1.551 0.00 0.00 +0.070 A BRANCH 21 23 ATOM 23 N LIG 1 8.448 -1.496 -1.706 0.00 0.00 -0.327 N ATOM 24 C LIG 1 9.691 -1.681 -2.482 0.00 0.00 +0.120 C ATOM 25 C LIG 1 10.458 -2.932 -1.977 0.00 0.00 +0.100 C ATOM 26 N LIG 1 10.329 -3.241 -0.534 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 9.509 -3.847 -0.445 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 10.013 -2.004 0.200 0.00 0.00 +0.100 C ATOM 29 C LIG 1 8.679 -1.353 -0.248 0.00 0.00 +0.120 C ENDBRANCH 21 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 33 ATOM 30 C LIG 1 -5.595 -1.759 -0.155 0.00 0.00 -0.006 C ATOM 31 C LIG 1 -5.271 -0.293 -0.502 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -5.656 0.651 0.636 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -4.940 0.329 1.960 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -5.103 -1.167 2.298 0.00 0.00 +0.008 C ATOM 35 C LIG 1 -4.854 -2.144 1.141 0.00 0.00 +0.004 C BRANCH 30 37 ATOM 36 C LIG 1 -6.250 -2.394 -2.545 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -5.347 -2.760 -1.346 0.00 0.00 -0.035 C ATOM 38 C LIG 1 -5.711 -4.200 -0.924 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -3.885 -2.758 -1.833 0.00 0.00 +0.011 C ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 O LIG 1 -4.490 3.066 2.194 0.00 0.00 -0.487 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.419 4.363 2.800 0.00 0.00 +0.188 C ATOM 42 C LIG 1 -5.787 4.675 3.406 0.00 0.00 +0.125 C ATOM 43 N LIG 1 -6.604 5.114 2.263 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 -6.837 4.274 1.726 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -5.693 5.922 1.443 0.00 0.00 +0.084 C ATOM 46 C LIG 1 -4.274 5.439 1.730 0.00 0.00 +0.061 C ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 8