REMARK Name = BDB034102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.982 2.784 2.162 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.820 1.895 1.329 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.393 1.674 0.675 0.00 0.00 -0.297 N ATOM 4 C LIG 1 1.507 2.544 1.046 0.00 0.00 +0.111 C ATOM 5 C LIG 1 2.810 2.170 0.347 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.936 0.650 0.241 0.00 0.00 +0.176 C ATOM 7 C LIG 1 1.771 0.066 -0.581 0.00 0.00 +0.063 C ATOM 8 C LIG 1 0.534 0.960 -0.590 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.967 1.010 1.033 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -3.185 1.586 0.653 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.307 0.782 0.385 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.173 -0.612 0.529 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -2.968 -1.180 0.963 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.861 -0.370 1.211 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -5.644 1.407 0.002 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -6.404 1.842 1.270 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -7.581 2.745 0.923 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -7.136 4.035 0.234 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -5.778 3.925 -0.460 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -5.544 2.537 -1.050 0.00 0.00 +0.008 C ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -5.283 -1.393 0.338 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 -5.104 -2.475 -0.594 0.00 0.00 +0.176 C ATOM 23 C LIG 1 -5.440 -3.790 0.113 0.00 0.00 +0.059 C ATOM 24 C LIG 1 -6.929 -3.885 0.443 0.00 0.00 +0.084 C ATOM 25 N LIG 1 -7.762 -3.713 -0.750 0.00 0.00 -0.316 NA ATOM 26 H LIG 1 -7.554 -4.454 -1.419 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -7.511 -2.411 -1.370 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -6.048 -2.253 -1.779 0.00 0.00 +0.059 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 29 ATOM 29 O LIG 1 4.146 0.289 -0.432 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 5.307 0.178 0.283 0.00 0.00 +0.125 A ATOM 31 C LIG 1 6.413 -0.244 -0.474 0.00 0.00 +0.069 A ATOM 32 C LIG 1 7.688 -0.422 0.089 0.00 0.00 +0.036 A ATOM 33 C LIG 1 7.820 -0.132 1.454 0.00 0.00 +0.061 A ATOM 34 C LIG 1 6.727 0.290 2.205 0.00 0.00 +0.129 A ATOM 35 F LIG 1 6.892 0.561 3.507 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.470 0.446 1.635 0.00 0.00 +0.084 A BRANCH 32 37 ATOM 37 N LIG 1 8.814 -0.827 -0.646 0.00 0.00 -0.327 N ATOM 38 C LIG 1 8.726 -0.809 -2.123 0.00 0.00 +0.120 C ATOM 39 C LIG 1 10.117 -1.049 -2.752 0.00 0.00 +0.100 C ATOM 40 N LIG 1 10.753 -2.301 -2.300 0.00 0.00 -0.313 NA ATOM 41 H LIG 1 11.700 -2.344 -2.673 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 10.818 -2.300 -0.827 0.00 0.00 +0.100 C ATOM 43 C LIG 1 9.449 -2.072 -0.143 0.00 0.00 +0.120 C ENDBRANCH 32 37 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 7