REMARK Name = BDB033270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.925 -0.076 -0.229 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.650 0.416 -0.785 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.442 0.468 0.280 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.755 -0.957 0.768 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.074 -1.570 0.244 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.729 -0.966 1.384 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.487 -0.996 2.131 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.438 -1.907 0.624 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.745 -1.133 0.780 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.907 -1.506 1.958 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.690 -0.735 2.812 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.767 -1.376 3.388 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -6.101 -2.657 3.143 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -5.307 -3.296 2.279 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.226 -2.788 1.672 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.452 0.555 3.197 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.239 1.504 2.224 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.122 1.796 1.174 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.861 2.882 0.329 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -3.701 3.626 0.502 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -3.446 4.646 -0.326 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.816 3.345 1.532 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.097 2.296 2.407 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.423 1.116 1.036 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.641 0.216 -0.025 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -7.261 1.401 1.891 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.994 -0.293 -0.210 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -8.807 -0.878 0.920 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -8.315 -1.768 -0.172 0.00 0.00 +0.024 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.698 0.042 -1.161 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.129 0.870 -2.378 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.500 -1.415 -1.585 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.833 -0.459 -1.327 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.002 0.345 -1.788 0.00 0.00 +0.103 C ATOM 35 C LIG 1 6.438 -1.081 -1.924 0.00 0.00 +0.180 C ATOM 36 O LIG 1 5.024 -1.056 -2.115 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.324 -0.612 -0.938 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.934 0.687 -0.374 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.912 1.333 -1.350 0.00 0.00 +0.025 C BRANCH 34 40 ATOM 40 N LIG 1 8.118 0.405 -0.801 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 7.840 0.089 0.128 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.516 -0.403 -1.234 0.00 0.00 +0.095 S ATOM 43 O LIG 1 9.337 -1.789 -0.888 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 9.934 0.027 -2.543 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.546 0.265 -0.098 0.00 0.00 -0.180 NA ATOM 46 H LIG 1 11.374 -0.329 -0.036 0.00 0.00 +0.149 HD BRANCH 45 48 ATOM 47 C LIG 1 11.645 2.184 0.925 0.00 0.00 +0.022 C ATOM 48 C LIG 1 10.900 1.685 -0.301 0.00 0.00 +0.103 C ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 12