REMARK Name = BDB043627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.367 1.696 1.934 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.469 0.658 0.903 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -0.802 0.681 0.138 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.406 -0.344 0.951 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -3.268 -0.415 1.827 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.331 -1.376 -0.185 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -3.212 -2.518 0.216 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 -3.835 -2.198 0.968 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 -2.389 -3.876 0.745 0.00 0.00 +0.098 S ATOM 10 O LIG 1 -1.374 -4.209 -0.224 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 -2.071 -3.667 2.135 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 -3.632 -4.997 0.625 0.00 0.00 -0.162 NA ATOM 13 C LIG 1 -4.772 -4.842 1.571 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -5.673 -6.081 1.492 0.00 0.00 +0.177 C ATOM 15 O LIG 1 -6.154 -6.293 0.155 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 -5.050 -6.491 -0.744 0.00 0.00 +0.177 C ATOM 17 C LIG 1 -4.117 -5.274 -0.762 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.846 -0.754 -1.493 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 -2.938 -1.714 -2.662 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -1.841 -2.488 -3.062 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -1.956 -3.385 -4.128 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.159 -3.505 -4.817 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.250 -2.724 -4.446 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.140 -1.832 -3.377 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 0.112 2.039 2.241 0.00 0.00 +0.234 C ATOM 26 N LIG 1 0.973 0.991 2.003 0.00 0.00 -0.308 N ATOM 27 H LIG 1 0.571 0.157 1.573 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.469 3.101 2.739 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 2.420 1.029 2.183 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 2.897 -0.183 3.046 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 2.767 0.163 4.437 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 1.907 0.614 4.545 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 2.146 -1.508 2.856 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 1.937 -1.906 1.412 0.00 0.00 +0.218 C ATOM 35 N LIG 1 2.880 -2.709 0.795 0.00 0.00 -0.297 N ATOM 36 C LIG 1 4.279 -2.805 1.234 0.00 0.00 +0.139 C ATOM 37 C LIG 1 4.951 -4.095 0.726 0.00 0.00 +0.137 C ATOM 38 O LIG 1 4.805 -4.209 -0.704 0.00 0.00 -0.373 OA ATOM 39 C LIG 1 3.413 -4.277 -1.057 0.00 0.00 +0.179 C ATOM 40 C LIG 1 2.677 -3.006 -0.627 0.00 0.00 +0.136 C ATOM 41 O LIG 1 0.941 -1.478 0.819 0.00 0.00 -0.276 OA BRANCH 37 42 ATOM 42 C LIG 1 6.442 -4.178 1.091 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 7.324 -3.024 0.599 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 N LIG 1 7.370 -2.912 -0.854 0.00 0.00 -0.330 NA ATOM 45 H LIG 1 7.917 -3.685 -1.232 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 6.428 -3.077 -1.231 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 3.192 1.106 0.843 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 2.820 2.315 -0.045 0.00 0.00 -0.009 C ATOM 49 C LIG 1 4.037 2.814 -0.839 0.00 0.00 +0.003 C ATOM 50 C LIG 1 3.717 4.085 -1.634 0.00 0.00 +0.000 C ATOM 51 C LIG 1 2.261 4.173 -2.095 0.00 0.00 +0.000 C ATOM 52 C LIG 1 1.663 2.790 -2.305 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.662 1.974 -1.010 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 29 47 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 54 ATOM 54 C LIG 1 -2.193 2.945 1.583 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 C LIG 1 -1.811 3.571 0.234 0.00 0.00 +0.004 C BRANCH 55 56 ATOM 56 C LIG 1 -2.597 4.845 -0.081 0.00 0.00 +0.019 C BRANCH 56 57 ATOM 57 C LIG 1 -2.141 6.052 0.740 0.00 0.00 +0.103 C BRANCH 57 58 ATOM 58 N LIG 1 -2.812 7.264 0.279 0.00 0.00 -0.327 N ATOM 59 H LIG 1 -3.811 7.172 0.152 0.00 0.00 +0.148 HD BRANCH 58 60 ATOM 60 C LIG 1 -2.418 8.556 0.566 0.00 0.00 +0.130 C ATOM 61 S LIG 1 -1.065 8.981 1.442 0.00 0.00 -0.019 S BRANCH 60 63 ATOM 62 C LIG 1 -3.173 10.895 0.031 0.00 0.00 +0.127 C ATOM 63 N LIG 1 -3.312 9.449 0.005 0.00 0.00 -0.330 N ATOM 64 H LIG 1 -3.851 9.080 -0.765 0.00 0.00 +0.147 HD ENDBRANCH 60 63 ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 25