REMARK Name = BDB022968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.578 -0.313 0.788 0.00 0.00 +0.220 C ATOM 2 N LIG 1 0.107 0.730 1.411 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -0.025 2.187 1.192 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -1.404 2.820 1.317 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.728 2.570 -0.093 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.111 1.967 -0.089 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.480 0.936 0.770 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.723 0.407 0.774 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.605 0.887 -0.111 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.327 1.854 -0.997 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.087 2.375 -0.967 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.491 0.399 1.798 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -0.191 -1.480 0.916 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -3.079 -0.200 0.907 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -1.850 -0.049 -0.021 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -1.882 -0.991 -1.242 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.402 -2.399 -0.951 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -3.699 -2.357 -0.259 0.00 0.00 -0.300 NA ATOM 19 C LIG 1 -3.537 -1.672 1.039 0.00 0.00 +0.093 C BRANCH 14 23 ATOM 20 C LIG 1 -6.346 3.381 2.326 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -5.811 2.475 1.256 0.00 0.00 -0.050 A ATOM 22 C LIG 1 -4.749 1.601 1.532 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.246 0.723 0.554 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -4.865 0.713 -0.702 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -5.934 1.566 -0.981 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.406 2.444 -0.007 0.00 0.00 +0.003 A ENDBRANCH 14 23 BRANCH 18 27 ATOM 27 C LIG 1 -4.227 -3.726 -0.032 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 -4.747 -4.361 -1.332 0.00 0.00 +0.171 C BRANCH 28 29 ATOM 29 O LIG 1 -5.613 -3.446 -2.003 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -5.270 -2.562 -1.759 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 18 27 ENDBRANCH 1 15 BRANCH 9 31 ATOM 31 N LIG 1 5.867 0.317 -0.067 0.00 0.00 -0.309 N ATOM 32 H LIG 1 5.769 -0.554 0.443 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 6.498 0.191 -1.363 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 7.751 -0.644 -1.222 0.00 0.00 -0.030 A ATOM 35 C LIG 1 7.783 -1.972 -1.671 0.00 0.00 +0.005 A ATOM 36 C LIG 1 8.941 -2.740 -1.528 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.073 -2.191 -0.929 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.050 -0.875 -0.469 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.895 -0.106 -0.613 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8