REMARK Name = BDB033174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.108 1.063 1.479 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.281 0.924 0.368 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.217 1.886 -0.578 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.913 3.012 -0.361 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.670 3.274 0.710 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.746 2.280 1.615 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.497 -0.249 0.188 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.684 -0.486 -0.983 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.423 -0.335 -0.108 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.230 1.058 -0.115 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.521 1.020 -0.928 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.523 0.142 -0.298 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.941 -1.083 0.276 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.594 -1.460 -0.339 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.393 -0.553 1.074 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.631 -0.125 -1.230 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.940 -0.603 -0.556 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.926 -0.862 -1.575 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.866 0.202 -1.746 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.751 0.323 -0.491 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.922 0.169 0.794 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.438 0.374 0.524 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.771 -0.759 -0.487 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.405 -1.657 -0.816 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.259 -0.433 -1.206 0.00 0.00 +0.033 S ATOM 26 O LIG 1 10.937 -1.705 -1.307 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.014 0.390 -2.370 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 11.161 0.616 -0.030 0.00 0.00 +0.148 C ATOM 29 C LIG 1 11.588 -0.093 1.227 0.00 0.00 +0.029 C ATOM 30 C LIG 1 12.607 0.258 0.176 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.275 0.127 2.463 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -6.158 -1.199 1.544 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.880 -1.066 2.118 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.182 -2.217 2.513 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.728 -3.484 2.308 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.995 -3.598 1.754 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.538 -4.811 1.594 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.725 -2.472 1.395 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -7.441 0.289 -0.005 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -7.019 -0.028 1.295 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -7.325 0.630 2.288 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -7.966 2.354 -1.360 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.302 1.486 -0.148 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -9.780 1.089 -0.147 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -7.213 -0.557 -1.202 0.00 0.00 +0.180 C BRANCH 45 46 ATOM 46 C LIG 1 -5.857 -0.401 -1.886 0.00 0.00 +0.358 C ATOM 47 F LIG 1 -5.801 0.767 -2.571 0.00 0.00 -0.208 F ATOM 48 F LIG 1 -5.718 -1.390 -2.811 0.00 0.00 -0.208 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12