REMARK Name = BDB033350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.618 -1.021 -1.441 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.617 -1.069 -2.522 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.225 -1.373 -1.974 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.240 -0.215 -1.083 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.302 0.720 -1.703 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.084 0.571 -0.501 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.370 -0.620 -0.110 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.933 0.550 -0.446 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.107 -0.397 -0.209 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.371 1.630 0.404 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.144 1.384 1.542 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -3.352 2.469 2.372 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -2.866 3.704 2.133 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.174 3.838 0.996 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.897 2.864 0.119 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.606 0.107 1.758 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.620 -0.082 2.662 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.960 0.197 2.358 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.965 -0.056 3.295 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.622 -0.632 4.511 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.579 -0.890 5.411 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.299 -0.951 4.811 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.293 -0.682 3.881 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.344 0.838 1.092 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.479 0.070 -0.080 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.553 2.048 1.162 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.232 -1.399 -0.103 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.529 -2.208 -0.048 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.300 -1.881 -1.213 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -6.850 0.835 -1.299 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.892 0.184 -2.206 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.618 1.290 -2.087 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 3.880 -0.428 -1.919 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.152 0.673 -0.339 0.00 0.00 +0.093 C ATOM 35 C LIG 1 6.763 0.572 -1.823 0.00 0.00 +0.179 C ATOM 36 O LIG 1 6.315 -0.745 -2.165 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.149 -1.184 -1.441 0.00 0.00 +0.132 C ATOM 38 C LIG 1 5.432 -1.154 0.064 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.968 0.202 0.519 0.00 0.00 +0.024 C BRANCH 34 40 ATOM 40 N LIG 1 8.364 -0.122 -0.128 0.00 0.00 -0.226 NA ATOM 41 H LIG 1 8.197 -1.090 -0.387 0.00 0.00 +0.138 HD BRANCH 40 42 ATOM 42 S LIG 1 9.213 -0.135 1.323 0.00 0.00 +0.107 S ATOM 43 O LIG 1 8.838 1.087 1.993 0.00 0.00 -0.232 OA ATOM 44 N LIG 1 8.889 -1.546 1.816 0.00 0.00 -0.239 NA ATOM 45 H LIG 1 7.925 -1.591 2.147 0.00 0.00 +0.198 HD BRANCH 42 47 ATOM 46 C LIG 1 11.320 1.181 0.145 0.00 0.00 +0.020 C ATOM 47 C LIG 1 10.949 -0.067 0.923 0.00 0.00 +0.126 C ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11