REMARK Name = BDB033191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.106 -0.982 -1.976 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.570 -0.936 -0.657 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.481 0.022 -1.201 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.170 -0.652 -1.641 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.877 -0.525 -0.536 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.194 0.870 -0.182 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.136 1.822 -0.561 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.248 1.236 -0.295 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.469 0.241 -2.372 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.085 -2.448 -1.849 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.353 -1.426 -2.446 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.789 -0.841 -3.590 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.915 -1.311 -4.143 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.654 -2.322 -3.682 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.204 -2.878 -2.540 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.668 -3.174 -0.771 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.065 -2.028 0.983 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.977 -2.779 0.513 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.051 -3.270 1.454 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.184 -2.996 2.816 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.268 -2.253 3.255 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.413 -2.003 4.562 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.216 -1.782 2.359 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.334 -0.248 -0.201 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.195 -1.599 0.147 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.998 -2.478 -0.161 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.407 0.828 0.225 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.955 1.727 -0.928 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.992 1.675 1.355 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -9.790 0.169 -0.058 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.551 0.102 -0.943 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.497 1.320 -0.705 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.732 0.712 0.004 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.894 1.205 -0.689 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.105 0.974 0.028 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.163 1.822 1.311 0.00 0.00 +0.102 C ATOM 37 C LIG 1 4.755 2.177 1.805 0.00 0.00 +0.025 C ATOM 38 C LIG 1 3.776 1.046 1.508 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 6.864 1.083 2.369 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 6.473 0.231 2.766 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.421 1.470 2.824 0.00 0.00 +0.059 S ATOM 42 O LIG 1 8.477 2.896 3.051 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 8.797 0.518 3.845 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.352 1.094 1.365 0.00 0.00 +0.109 A ATOM 45 C LIG 1 9.543 -0.244 1.009 0.00 0.00 +0.074 A ATOM 46 C LIG 1 10.261 -0.562 -0.145 0.00 0.00 +0.122 A ATOM 47 C LIG 1 10.792 0.467 -0.927 0.00 0.00 +0.046 A ATOM 48 C LIG 1 10.610 1.804 -0.558 0.00 0.00 +0.005 A ATOM 49 C LIG 1 9.890 2.123 0.591 0.00 0.00 +0.029 A BRANCH 46 50 ATOM 50 O LIG 1 10.365 -1.901 -0.399 0.00 0.00 -0.495 OA ATOM 51 C LIG 1 11.142 -2.284 -1.528 0.00 0.00 +0.277 C ENDBRANCH 46 50 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12