REMARK Name = BDB043596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.404 1.777 0.821 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.579 -0.519 0.980 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.274 -0.295 0.039 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.148 0.524 1.689 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.513 0.422 2.853 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.085 -1.738 1.630 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 0.140 -2.926 0.634 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 0.041 -4.165 1.342 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 0.234 -4.868 0.689 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -0.942 -2.867 -0.454 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 -1.207 -3.629 -2.800 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -0.955 -4.334 -3.484 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -0.611 -3.817 -1.589 0.00 0.00 +0.216 C ATOM 14 O LIG 1 0.153 -4.771 -1.441 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -2.113 -2.570 -3.211 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 -3.562 -2.826 -2.760 0.00 0.00 +0.003 C ATOM 17 C LIG 1 -4.169 -3.986 -3.562 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 -4.111 -0.491 -1.889 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.431 -1.566 -2.920 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -1.305 -1.441 2.244 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 -1.927 -2.546 3.118 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -1.046 -2.904 4.316 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.301 -2.088 3.619 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.240 1.915 -0.074 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -0.631 1.596 0.343 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.075 3.043 -0.853 0.00 0.00 +0.217 C ATOM 27 O LIG 1 0.930 3.914 -0.973 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.302 3.146 -1.502 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -1.176 3.664 -2.951 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -1.120 2.513 -3.948 0.00 0.00 -0.039 A ATOM 31 C LIG 1 0.094 1.899 -4.372 0.00 0.00 -0.015 A ATOM 32 C LIG 1 0.023 0.797 -5.265 0.00 0.00 -0.018 A ATOM 33 C LIG 1 1.200 0.158 -5.691 0.00 0.00 +0.008 A ATOM 34 C LIG 1 2.450 0.588 -5.257 0.00 0.00 +0.001 A ATOM 35 C LIG 1 2.541 1.670 -4.395 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -1.219 0.348 -5.732 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.400 0.960 -5.322 0.00 0.00 +0.001 A ATOM 38 C LIG 1 1.380 2.320 -3.964 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -2.351 2.025 -4.432 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.177 4.086 -0.643 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.758 3.376 0.574 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -2.152 3.404 1.865 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -2.715 2.603 2.895 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -2.117 2.557 4.166 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -0.967 3.288 4.441 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -0.411 4.094 3.457 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.867 1.848 2.645 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.472 1.855 1.394 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -1.002 4.160 2.191 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -3.916 2.605 0.364 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 2.736 1.607 0.070 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 3.913 1.912 1.006 0.00 0.00 +0.002 C BRANCH 52 53 ATOM 53 C LIG 1 5.280 1.740 0.347 0.00 0.00 +0.002 C BRANCH 53 54 ATOM 54 C LIG 1 5.618 0.278 0.029 0.00 0.00 +0.021 C BRANCH 54 55 ATOM 55 C LIG 1 7.097 -0.054 0.278 0.00 0.00 +0.115 C BRANCH 55 56 ATOM 56 N LIG 1 7.326 -0.390 1.683 0.00 0.00 -0.355 N ATOM 57 H LIG 1 6.730 -1.158 1.978 0.00 0.00 +0.162 HD BRANCH 56 58 ATOM 58 C LIG 1 7.572 0.524 2.672 0.00 0.00 +0.214 C ATOM 59 N LIG 1 7.114 0.315 3.860 0.00 0.00 -0.267 NA ATOM 60 H LIG 1 6.545 -0.533 3.893 0.00 0.00 +0.190 HD BRANCH 58 61 ATOM 61 N LIG 1 8.372 1.558 2.293 0.00 0.00 -0.197 N ATOM 62 H LIG 1 9.199 1.248 1.813 0.00 0.00 +0.197 HD BRANCH 61 63 ATOM 63 N LIG 1 8.518 2.608 3.115 0.00 0.00 +0.133 N ATOM 64 O LIG 1 7.513 3.142 3.586 0.00 0.00 -0.108 OA ATOM 65 O LIG 1 9.676 3.038 3.162 0.00 0.00 -0.108 OA ENDBRANCH 61 63 ENDBRANCH 58 61 ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 26