REMARK Name = BDB043392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.260 -1.292 -1.330 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.009 -2.233 -1.612 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.734 -0.338 -1.436 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.713 0.718 -0.808 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.825 -0.676 -2.472 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.986 0.174 -2.221 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.840 1.168 -2.381 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.908 -0.183 -1.256 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.923 -1.306 -0.748 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.895 0.933 -0.855 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.047 0.336 -0.200 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.906 -0.512 0.335 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.196 1.022 0.029 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.439 2.132 -0.413 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.991 0.287 0.837 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.277 0.797 1.269 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.851 -0.307 2.172 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.125 2.076 2.103 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.219 0.999 0.076 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.205 2.025 -0.008 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.997 1.677 1.450 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.994 0.787 1.848 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.825 0.463 3.196 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.650 1.034 4.161 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.644 1.932 3.781 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.820 2.249 2.432 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.264 -0.523 -3.899 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -0.957 0.887 -4.281 0.00 0.00 +0.038 A ATOM 29 N LIG 1 0.184 1.561 -3.910 0.00 0.00 -0.348 N ATOM 30 H LIG 1 0.957 1.208 -3.352 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 0.074 2.839 -4.381 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -1.023 2.999 -5.085 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.660 1.790 -5.050 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.368 -1.149 -0.370 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.002 -2.540 -0.119 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.274 -3.415 0.934 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -0.197 -3.712 0.628 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.877 -4.526 1.735 0.00 0.00 +0.000 C ATOM 39 C LIG 1 0.085 -5.362 2.575 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.249 -5.868 1.740 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.062 -4.730 1.126 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 2.451 -0.159 -0.929 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 O LIG 1 2.474 -0.222 -2.367 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 1.813 -0.889 -2.625 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.226 1.300 -0.503 0.00 0.00 +0.055 C BRANCH 45 46 ATOM 46 C LIG 1 3.460 2.233 -0.446 0.00 0.00 +0.081 C BRANCH 46 47 ATOM 47 N LIG 1 4.198 2.348 -1.701 0.00 0.00 -0.278 N ATOM 48 H LIG 1 3.947 3.101 -2.329 0.00 0.00 +0.152 HD ATOM 49 C LIG 1 5.111 1.510 -2.268 0.00 0.00 +0.400 C ATOM 50 O LIG 1 5.544 1.728 -3.393 0.00 0.00 -0.226 OA BRANCH 49 51 ATOM 51 O LIG 1 5.467 0.470 -1.484 0.00 0.00 -0.450 OA BRANCH 51 52 ATOM 52 C LIG 1 6.321 -0.503 -2.097 0.00 0.00 +0.235 C BRANCH 52 53 ATOM 53 C LIG 1 7.801 -0.119 -2.044 0.00 0.00 +0.056 C BRANCH 53 54 ATOM 54 C LIG 1 8.453 -0.347 -0.670 0.00 0.00 +0.087 C BRANCH 54 55 ATOM 55 N LIG 1 7.959 0.512 0.415 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 8.488 0.052 1.702 0.00 0.00 +0.104 C ATOM 57 C LIG 1 8.325 1.915 0.208 0.00 0.00 +0.104 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 59 ATOM 58 C LIG 1 3.901 3.235 1.839 0.00 0.00 +0.009 C ATOM 59 C LIG 1 4.361 2.170 0.828 0.00 0.00 +0.003 C ATOM 60 C LIG 1 4.430 0.821 1.547 0.00 0.00 +0.009 C ENDBRANCH 46 59 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 24