REMARK Name = BDB042125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.800 -0.666 -1.759 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.574 -0.447 -1.158 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -0.640 -0.441 -1.958 0.00 0.00 +0.115 C ATOM 4 C LIG 1 -1.786 -0.268 -0.947 0.00 0.00 -0.010 C ATOM 5 C LIG 1 -2.993 0.435 -1.579 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -4.148 0.594 -0.582 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -4.360 -0.593 0.243 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -3.736 -1.812 -0.249 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -2.214 -1.633 -0.341 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -1.097 0.616 0.118 0.00 0.00 +0.027 C ATOM 11 C LIG 1 0.328 0.076 0.178 0.00 0.00 +0.108 C ATOM 12 O LIG 1 1.933 -0.853 -2.966 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 13 N LIG 1 7.287 0.519 0.437 0.00 0.00 -0.282 N ATOM 14 C LIG 1 6.633 -0.438 1.200 0.00 0.00 +0.248 C ATOM 15 O LIG 1 7.041 -1.016 2.189 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 5.313 -0.638 0.592 0.00 0.00 +0.042 A ATOM 17 C LIG 1 5.242 0.153 -0.555 0.00 0.00 -0.017 A ATOM 18 C LIG 1 4.096 0.153 -1.331 0.00 0.00 +0.019 A ATOM 19 C LIG 1 3.019 -0.648 -0.917 0.00 0.00 +0.037 A ATOM 20 C LIG 1 3.117 -1.466 0.230 0.00 0.00 +0.014 A ATOM 21 C LIG 1 4.279 -1.457 1.005 0.00 0.00 +0.014 A ATOM 22 C LIG 1 6.529 0.880 -0.756 0.00 0.00 +0.144 C BRANCH 13 29 ATOM 23 O LIG 1 12.469 1.920 -0.667 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 11.387 1.563 -0.210 0.00 0.00 +0.219 C ATOM 25 N LIG 1 10.889 0.311 -0.464 0.00 0.00 -0.255 N ATOM 26 H LIG 1 11.438 -0.236 -1.115 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 9.567 -0.061 -0.375 0.00 0.00 +0.240 C ATOM 28 O LIG 1 9.139 -0.999 -1.045 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 8.714 0.779 0.591 0.00 0.00 +0.163 C ATOM 30 C LIG 1 9.062 2.253 0.405 0.00 0.00 +0.041 C ATOM 31 C LIG 1 10.546 2.459 0.670 0.00 0.00 +0.098 C ENDBRANCH 13 29 ENDBRANCH 1 19 BRANCH 7 32 ATOM 32 C LIG 1 -5.705 -0.766 0.832 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -6.780 -1.451 -0.026 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -6.847 -1.361 -1.426 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.869 -1.994 -2.141 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.848 -2.721 -1.471 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.810 -2.816 -0.084 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.789 -2.185 0.630 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -6.188 0.502 1.552 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -5.613 0.848 2.789 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -6.009 2.003 3.467 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.981 2.834 2.917 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.553 2.515 1.687 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.157 1.361 1.007 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 7 32 TORSDOF 5