REMARK Name = BDB059988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.400 -2.245 -2.177 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.709 -3.143 -2.538 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 3.997 -0.276 1.653 0.00 0.00 +0.186 A ATOM 4 C LIG 1 4.846 -1.522 1.630 0.00 0.00 +0.293 A ATOM 5 O LIG 1 5.913 -1.515 2.250 0.00 0.00 -0.264 OA ATOM 6 N LIG 1 4.390 -2.622 0.905 0.00 0.00 -0.305 N ATOM 7 C LIG 1 5.242 -3.800 0.887 0.00 0.00 +0.153 C ATOM 8 C LIG 1 3.164 -2.594 0.158 0.00 0.00 +0.094 A ATOM 9 C LIG 1 2.426 -1.401 0.151 0.00 0.00 +0.008 A ATOM 10 C LIG 1 1.243 -1.281 -0.604 0.00 0.00 +0.033 A ATOM 11 C LIG 1 0.738 -2.341 -1.354 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.475 -3.529 -1.353 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.645 -3.673 -0.585 0.00 0.00 +0.146 A ATOM 14 C LIG 1 2.867 -0.248 0.932 0.00 0.00 +0.061 A BRANCH 13 15 ATOM 15 O LIG 1 3.291 -4.884 -0.648 0.00 0.00 -0.493 OA ATOM 16 C LIG 1 2.528 -5.915 -0.015 0.00 0.00 +0.277 C ENDBRANCH 13 15 BRANCH 3 17 ATOM 17 O LIG 1 4.490 0.760 2.427 0.00 0.00 -0.477 OA BRANCH 17 18 ATOM 18 C LIG 1 3.762 1.976 2.514 0.00 0.00 +0.324 C BRANCH 18 22 ATOM 19 C LIG 1 5.399 3.537 -0.536 0.00 0.00 +0.128 C ATOM 20 N LIG 1 5.138 2.868 0.711 0.00 0.00 -0.316 N ATOM 21 H LIG 1 5.780 2.143 1.018 0.00 0.00 +0.148 HD ATOM 22 C LIG 1 3.872 2.846 1.261 0.00 0.00 +0.250 C ATOM 23 O LIG 1 2.918 3.476 0.813 0.00 0.00 -0.272 OA ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 3 17 ENDBRANCH 1 11 BRANCH 1 24 ATOM 24 C LIG 1 -1.481 -1.324 -2.164 0.00 0.00 +0.146 A ATOM 25 C LIG 1 -2.417 -1.377 -3.191 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 -2.375 -2.551 -4.446 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 -3.415 -0.433 -3.153 0.00 0.00 +0.137 A ATOM 28 N LIG 1 -3.512 0.507 -2.194 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 -2.579 0.492 -1.237 0.00 0.00 +0.217 A ATOM 30 N LIG 1 -1.566 -0.384 -1.199 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 -2.607 1.409 -0.198 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -1.672 1.406 0.194 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.110 2.728 -0.538 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 -4.611 2.830 -0.364 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -5.255 2.253 0.741 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -6.638 2.386 0.887 0.00 0.00 +0.122 A ATOM 37 C LIG 1 -7.401 3.086 -0.049 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -6.764 3.673 -1.140 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.380 3.548 -1.295 0.00 0.00 +0.005 A BRANCH 36 40 ATOM 40 S LIG 1 -7.438 1.599 2.251 0.00 0.00 +0.147 S ATOM 41 F LIG 1 -6.531 0.357 2.663 0.00 0.00 -0.056 F ATOM 42 O LIG 1 -7.390 2.514 3.373 0.00 0.00 -0.138 OA ATOM 43 O LIG 1 -8.680 1.023 1.773 0.00 0.00 -0.138 OA ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 1 24 TORSDOF 10