REMARK Name = BDB033310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.179 -3.001 0.767 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.551 -2.730 0.823 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.470 -3.646 0.427 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.036 -4.858 0.022 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -2.708 -5.095 0.017 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.751 -4.221 0.366 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 1.907 1.856 1.052 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.077 1.527 -0.115 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.910 0.023 -0.333 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.296 -0.611 0.922 0.00 0.00 +0.004 C ATOM 11 C LIG 1 0.203 -2.154 0.853 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.202 -2.050 1.143 0.00 0.00 -0.310 N ATOM 13 C LIG 1 -1.253 -0.634 0.895 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.878 -0.040 2.229 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.172 0.729 1.946 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.077 2.688 0.740 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 6.460 1.117 -1.462 0.00 0.00 +0.102 C ATOM 18 C LIG 1 5.032 0.549 -1.637 0.00 0.00 +0.180 C ATOM 19 O LIG 1 4.002 1.436 -1.167 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.313 1.995 0.114 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.461 3.003 -0.062 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.417 2.624 -1.199 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 7.169 0.462 -0.331 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 6.735 0.513 0.592 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 7.870 -1.044 -0.588 0.00 0.00 +0.029 S ATOM 26 O LIG 1 7.219 -1.652 -1.729 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 7.889 -1.688 0.706 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.257 0.233 -0.014 0.00 0.00 +0.029 C ATOM 29 C LIG 1 9.544 -0.621 -1.046 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.972 -1.482 1.249 0.00 0.00 -0.434 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.254 -1.322 1.717 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -5.940 -0.150 1.355 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -7.194 0.142 1.894 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -7.782 -0.773 2.759 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -8.994 -0.513 3.263 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.126 -1.947 3.121 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -5.851 -2.216 2.617 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.277 0.866 0.528 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.595 1.020 -0.826 0.00 0.00 -0.290 N ATOM 40 O LIG 1 -4.457 1.575 1.109 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.481 0.179 -1.669 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -6.134 -1.308 -1.673 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -7.965 0.420 -1.408 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -4.905 2.131 -1.519 0.00 0.00 +0.180 C BRANCH 44 45 ATOM 45 C LIG 1 -3.599 1.721 -2.198 0.00 0.00 +0.358 C ATOM 46 F LIG 1 -3.235 2.682 -3.089 0.00 0.00 -0.208 F ATOM 47 F LIG 1 -2.592 1.627 -1.295 0.00 0.00 -0.208 F ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12